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List of works by Gisbert Schneider

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

2,4-Diaminopyrimidines as histamine H4 receptor ligands--Scaffold optimization and pharmacological characterization

scientific article published on 2 September 2009

A Computational Method for Unveiling the Target Promiscuity of Pharmacologically Active Compounds

scientific article

A class of 5-benzylidene-2-phenylthiazolinones with high potency as direct 5-lipoxygenase inhibitors

scientific article published on 22 February 2011

A collection of robust organic synthesis reactions for in silico molecule design

scientific article published on 11 November 2011

A hierarchical clustering approach for large compound libraries

scientific article published in July 2005

A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding

scientific article published on 29 June 2020

A pseudo-ligand approach to virtual screening

scientific article

A virtual screening method for prediction of the HERG potassium channel liability of compound libraries

scientific article

Accessing new chemical entities through microfluidic systems

scientific article published on 06 May 2014

Active learning for computational chemogenomics

scientific article published on 6 March 2017

Active-learning strategies in computer-assisted drug discovery

scientific article published on 9 December 2014

Adaptive Combinatorial Design of Focused Compound Libraries ⬇️

scientific article published on January 1, 2009

Adaptive peptide design.

scientific article published in January 2013

Adhesion, invasion, and agglutination mediated by two trimeric autotransporters in the human uropathogen Proteus mirabilis

scientific article

Advanced flowcytometric analysis of regulatory T cells: CD127 downregulation early post stem cell transplantation and altered Treg/CD3(+)CD4(+)-ratio in severe GvHD or relapse

scientific article published on 3 August 2011

Advances in the prediction of protein targeting signals

scientific article

Advancing drug discovery via GPU-based deep learning

scientific article published on 18 April 2018

Aminothiazole-featured pirinixic acid derivatives as dual 5-lipoxygenase and microsomal prostaglandin E2 synthase-1 inhibitors with improved potency and efficiency in vivo

scientific article published on 15 November 2013

An unusual ERAD-like complex is targeted to the apicoplast of Plasmodium falciparum

scientific article (publication date: August 2009)

Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR)

scientific article published in 2014

Antidiabetic sulfonylureas modulate farnesoid X receptor activation and target gene transcription

scientific article

Architectural repertoire of ligand-binding pockets on protein surfaces

scientific article published in March 2010

Architecture, function and prediction of long signal peptides.

scientific article published on 17 June 2009

Artificial intelligence in drug discovery: recent advances and future perspectives

scientific article published on 2 April 2021

Aryl Bis-Sulfonamide Inhibitors of IspF fromArabidopsis thalianaandPlasmodium falciparum

scholarly article by Jonas Thelemann et al published 5 October 2015 in ChemMedChem

Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets

scientific article published on 29 July 2011

Attractors in Sequence Space: Agent-Based Exploration of MHC I Binding Peptides

scientific article published on January 2010

Attractors in Sequence Space: Peptide Morphing by Directed Simulated Evolution

scientific article

Automated De Novo Drug Design - "Are we nearly there yet?"

scientific article published on 17 May 2019

Automated Docking of Flexible Molecules Into Receptor Binding Sites by Ligand Self-Organization In Situ

scientific article published on 23 February 2010

Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis

scholarly article

Automating drug discovery

scientific article published on 15 December 2017

Bacterial serine protease HtrA as a promising new target for antimicrobial therapy?

scientific article published on 10 January 2017

Baricitinib and tofacitinib off‐target profile, with a focus on Alzheimer's disease

scholarly article

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

scientific article published on 4 March 2021

Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence*

scientific article published on 23 August 2021

Beam‐Search zum automatisierten Entwurf und Scoring neuer ROR‐Liganden mithilfe maschineller Intelligenz**

scientific article published on 19 July 2021

Benzodioxoles: novel cannabinoid-1 receptor inverse agonists for the treatment of obesity

scientific article published on 13 March 2008

Bidirectional Molecule Generation with Recurrent Neural Networks

scientific article published on 16 January 2020

Big Data and Deep Learning: A New Age of Molecular Informatics?

scientific article published in January 2017

Binding Specificities of Nanobody•Membrane Protein Complexes Obtained from Chemical Cross-Linking and High-Mass MALDI Mass Spectrometry.

scientific article published on 21 March 2018

Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase

scientific article

Bioassays to monitor Taspase1 function for the identification of pharmacogenetic inhibitors

scientific article

Bioisosteric Replacement of Molecular Scaffolds: From Natural Products to Synthetic Compounds

scholarly article

Biological impact of freezing Plk1 in its inactive conformation in cancer cells

scientific article

Boswellic acids target the human immune system-modulating antimicrobial peptide LL-37.

scientific article published on 8 September 2015

Breaking the data barrier in computational medicinal chemistry

scientific article published in March 2014

Calcium binding protects E-cadherin from cleavage by Helicobacter pylori HtrA.

scientific article published on 6 June 2016

Caspase-mediated degradation of human 5-lipoxygenase in B lymphocytic cells

scientific article

Characterisation of anticancer peptides at the single-cell level.

scientific article

Characterisation of worldwide Helicobacter pylori strains reveals genetic conservation and essentiality of serine protease HtrA.

scientific article published on 16 November 2015

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

scientific article published on 07 February 2013

Chemography of natural product space

scientific article published on 26 February 2015

Classification of Local Protein Structural Motifs by Kohonen Networks

Coactosin-like protein functions as a stabilizing chaperone for 5-lipoxygenase: role of tryptophan 102.

scientific article published on 14 December 2009

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

scientific article published on 19 November 2020

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

scientific article published February 25, 2021

Combinatorial chemistry by ant colony optimization.

scientific article

Combined Proteomic and In Silico Target Identification Reveal a Role for 5-Lipoxygenase in Developmental Signaling Pathways

scientific article published on 28 June 2018

Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

scientific article published on 30 December 2020

Combining generative artificial intelligence and on-chip synthesis for de novo drug design

scientific article published in June 2021

Combining on-chip synthesis of a focused combinatorial library with computational target prediction reveals imidazopyridine GPCR ligands

scientific article

Common non-epigenetic drugs as epigenetic modulators

scientific article

Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists

scientific article

Comparison of correlation vector methods for ligand-based similarity searching

scientific article published in October 2003

Comparison of support vector machine and artificial neural network systems for drug/nondrug classification

scientific article published on November 2003

Computational Resources for MHC Ligand Identification

scientific article

Computational medicinal chemistry

scientific article published in March 2011

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics

scientific article published on 14 June 2018

Computer-assisted quantification of motile and invasive capabilities of cancer cells

scientific article

Computer-based de novo design of drug-like molecules

scientific article

Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization

scientific article

Concepts and applications of "natural computing" techniques in de novo drug and peptide design.

scientific article published on May 2010

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

scientific article published on 11 July 2019

Context-based identification of protein-protein interfaces and "hot-spot" residues

scientific article published in March 2011

Coping with polypharmacology by computational medicinal chemistry

scientific article

Correction: Prediction of Type III Secretion Signals in Genomes of Gram-Negative Bacteria

Correction: Sequential Anti-Cytomegalovirus Response Monitoring May Allow Prediction of Cytomegalovirus Reactivation after Allogeneic Stem Cell Transplantation.

scientific article published on 18 April 2013

Corrigendum: Computer-assisted quantification of motile and invasive capabilities of cancer cells.

scientific article published on 2 July 2018

Counting on natural products for drug design

scientific article published on 25 April 2016

DOGS: reaction-driven de novo design of bioactive compounds

scientific article

De Novo Design at the Edge of Chaos

scientific article published on 16 February 2016

De Novo Design of Bioactive Small Molecules by Artificial Intelligence.

scientific article published on 10 January 2018

De Novo Drug Design ⬇️

scientific article published on January 1, 2011

De Novo Fragment Design for Drug Discovery and Chemical Biology

scientific article

De NovoDesign: From Models to Molecules

scientific article published on 11 October 2013

De novo Drug Design - Ye olde Scoring Problem Revisited

scientific article published in January 2017

De novo Molecular Design with Generative Long Short-term Memory

scientific article published on 01 December 2019

De novo design - hop(p)ing against hope

scientific article

De novo design and optimization of Aurora A kinase inhibitors

De novo design of anticancer peptides by ensemble artificial neural networks

scientific article published on 05 April 2019

De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

scientific article published on 3 February 2017

Deep Learning in Drug Discovery.

scientific article

Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents

scientific article published on 4 June 2014

Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide

scientific article published on 8 September 2016

Design of MHC I stabilizing peptides by agent-based exploration of sequence space

scientific article

Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning

scientific article published on 16 May 2019

Designing Multi-target Compound Libraries with Gaussian Process Models

scientific article

Designing anticancer peptides by constructive machine learning.

scientific article published on 21 April 2018

Designing antimicrobial peptides: form follows function.

scientific article published on 16 December 2011

Designing the molecular future ⬇️

scientific article published on November 30, 2011

Development of a virtual screening method for identification of "frequent hitters" in compound libraries

scientific article

Dimerization of human 5-lipoxygenase

scientific article

Discovery and biological evaluation of a novel class of dual microsomal prostaglandin E2 synthase-1/5-lipoxygenase inhibitors based on 2-[(4,6-diphenethoxypyrimidin-2-yl)thio]hexanoic acid

scientific article published on 08 June 2011

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

scientific article published on 02 October 2018

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

scientific article published on 06 December 2018

Discovery of a Novel Inhibitor of the Hedgehog Signaling Pathway through Cell-based Compound Discovery and Target Prediction

scientific article published on 23 August 2017

Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth

scientific article published in 2022

Discovery of small-molecule interleukin-2 inhibitors from a DNA-encoded chemical library

scientific article

Discovery of γ-secretase modulators with a novel activity profile by text-based virtual screening.

scientific article published on 2 July 2012

Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

scientific article

Distinct roles of secreted HtrA proteases from gram-negative pathogens in cleaving the junctional protein and tumor suppressor E-cadherin

scientific article published on 15 February 2012

Domain organization of long autotransporter signal sequences.

scientific article published on 14 December 2009

Domain organization of long signal peptides of single-pass integral membrane proteins reveals multiple functional capacity

scientific article

Drug discovery with explainable artificial intelligence

scientific article published in October 2020

Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads

scientific article published on 20 November 2012

Editorial: Charting Chemical Space: Challenges and Opportunities for Artificial Intelligence and Machine Learning.

scientific article published in September 2011

Editorial: FromQSAR & Combinatorial SciencetoMolecular Informatics- Transition into the Future and Call for Papers

Editorial: Sustained Success of Molecular Informatics

scientific article published in January 2013

Editorial:Molecular InformaticsGaining Impact

scientific article published on 01 September 2012

Elucidation of the Structure and Intermolecular Interactions of a Reversible Cyclic-Peptide Inhibitor of the Proteasome by NMR Spectroscopy and Molecular Modeling

scientific article published on 01 May 2010

Engineering of a functional γ-tocopherol transfer protein

scientific article published on 04 November 2020

Erratum: Designing antimicrobial peptides: form follows function

scholarly article published in Nature Reviews Drug Discovery

Erratum: Fractal Dimensions of Macromolecular Structures

scientific article

Erratum: Generative Recurrent Networks for De Novo Drug Design

scientific article published in January 2018

Evaluation of distance metrics for ligand-based similarity searching

scientific article published on 01 April 2004

Exhaustive proteome mining for functional MHC-I ligands

scientific article published on 17 June 2013

Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning

scholarly article

Exploring the Structural Space of the Galectin-1-Ligand Interaction

scientific article published on 14 May 2017

Exploring the chemical space of gamma-secretase modulators

scientific article published on 28 June 2010

Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators: development of a highly potent partial farnesoid X receptor agonist

article

Extraction and visualization of potential pharmacophore points using support vector machines: application to ligand-based virtual screening for COX-2 inhibitors

scientific article published on November 2005

Fate of primary cells at the G₁/S boundary after polo-like kinase 1 inhibition by SBE13.

scientific article published on 15 February 2011

Filovirus antiviral activity of cationic amphiphilic drugs is associated with lipophilicity and ability to induce phospholipidosis

scientific article published on 08 June 2020

Flux (1): a virtual synthesis scheme for fragment-based de novo design

scientific article published in March 2006

Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design

scientific article published on 23 February 2007

Form follows function: shape analysis of protein cavities for receptor-based drug design

scientific article published in January 2009

Fractal Dimensions of Macromolecular Structures.

scientific article

Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.

scientific article published on 9 June 2015

Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties

scientific article published on 18 April 2015

From Complex Natural Products to Simple Synthetic Mimetics by Computational De Novo Design

scientific article published on 25 April 2016

From Hits to Leads: Challenges for the Next Phase of Machine Learning in Medicinal Chemistry.

scientific article published on 29 June 2011

From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space

scholarly article by Alexander Klenner et al published 30 November 2011 in Molecular Informatics

From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma

scientific article published in February 2010

From molecular shape to potent bioactive agents I: bioisosteric replacement of molecular fragments

scientific article published on 01 January 2009

From molecular shape to potent bioactive agents II: fragment-based de novo design

scientific article published on 01 January 2009

From theory to bench experiment by computer-assisted drug design

scientific article published on January 2012

From virtual to real screening for D3 dopamine receptor ligands

scientific article published in June 2005

Front Cover: Designing Anticancer Peptides by Constructive Machine Learning (ChemMedChem 13/2018)

scholarly article by Francesca Grisoni et al published 6 July 2018 in ChemMedChem

Front Cover: Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning (ChemistryOpen 1/2019)

scholarly article by Daniel Merk et al published 30 November 2018 in ChemistryOpen

Future De Novo Drug Design

scientific article published on 20 May 2014

Fuzzy pharmacophore models from molecular alignments for correlation-vector-based virtual screening

scientific article published in September 2004

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

scientific article published on 25 November 2018

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Generative Models for Artificially-intelligent Molecular Design

scientific article published in January 2018

Generative Recurrent Networks for De Novo Drug Design.

scientific article published on 2 November 2017

Generative molecular design in low data regimes

scientific article published in March 2020

Geometric deep learning on molecular representations

scientific article published in December 2021

Go with the flow and accessorize your drugs

scientific article

Go with the flow: de-orphaning focused combinatorial libraries.

scientific article published on 11 March 2014

Graph Kernels for Molecular Similarity

scientific article

Helicobacter pylori HtrA is a new secreted virulence factor that cleaves E-cadherin to disrupt intercellular adhesion

scientific article published on 3 September 2010

Homology model adjustment and ligand screening with a pseudoreceptor of the human histamine H4 receptor

scientific article

Hybrid Network Model for "Deep Learning" of Chemical Data: Application to Antimicrobial Peptides

scientific article

Hyperforin is a novel type of 5-lipoxygenase inhibitor with high efficacy in vivo.

scientific article

Identification and functional analysis of cyclooxygenase-1 as a molecular target of boswellic acids

scientific article published on 14 September 2007

Identification and validation of a potent type II inhibitor of inactive polo-like kinase 1.

scientific article

Identification of Chemokine Ligands by Biochemical Fragmentation and Simulated Peptide Evolution

scientific article published on 15 April 2019

Identification of E-cadherin signature motifs functioning as cleavage sites for Helicobacter pylori HtrA

scientific article

Identification of Synthetic Activators of Cancer Cell Migration by Hybrid Deep Learning

scientific article published on 14 November 2019

Identification of UV-protective activators of nuclear factor erythroid-derived 2-related factor 2 (Nrf2) by combining a chemical library screen with computer-based virtual screening

scientific article

Identification of hits and lead structure candidates with limited resources by adaptive optimization

scientific article

Identification of human cathepsin G as a functional target of boswellic acids from the anti-inflammatory remedy frankincense

scientific article published on 31 July 2009

Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening

scientific article

Identification of novel cannabinoid receptor ligandsvia evolutionary de novo design and rapid parallel synthesis

scientific article published in 2004

Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection

scientific article published on 12 May 2022

Identification of pirinixic acid derivatives bearing a 2-aminothiazole moiety combines dual PPARα/γ activation and dual 5-LO/mPGES-1 inhibition

scientific article published on 03 July 2014

Identifizierung von Chemokinliganden durch biochemische Rezeptorfragmentierung und simulierte Peptidevolution

scholarly article

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

scientific article published on 03 March 2014

Immunosuppressive Small Molecule Discovered by Structure‐Based Virtual Screening for Inhibitors of Protein–Protein Interactions ⬇️

scientific article published on November 16, 2011

Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors

scientific article published in November 2006

Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks

scientific article published on 6 April 2004

Impact of different software implementations on the performance of the Maxmin method for diverse subset selection

scientific article published in January 2004

Improved anaerobic use of arginine by Saccharomyces cerevisiae

scientific article

In Silico Adoption of an Orphan Nuclear Receptor NR4A1

scientific article published on 13 August 2015

In Silico Target Prediction for Small Molecules

scientific article published on 01 January 2019

In silico characterization of ligand binding modes in the human histamine H4 receptor and their impact on receptor activation

scientific article published on September 2010

In silico design and optimization of selective membranolytic anticancer peptides

scientific article published on 02 August 2019

Inhibiting Helicobacter pylori HtrA protease by addressing a computationally predicted allosteric ligand binding site

scientific article

Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia

scientific article

Interaction analysis of glycoengineered antibodies with CD16a: a native mass spectrometry approach

scientific article published on 01 January 2020

Interview: Interview with Gisbert Schneider ⬇️

scientific article published on October 1, 2012

Kernel approach to molecular similarity based on iterative graph similarity

scientific article published on 7 November 2007

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.

scientific article published on 4 May 2010

Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design

scientific article published on 27 June 2021

Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps

scientific article

Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning

scientific article published on 22 August 2018

Local neighborhood behavior in a combinatorial library context

scientific article published on 12 February 2011

Long signal peptides of RGMa and DCBLD2 are dissectible into subdomains according to the NtraC model

scientific article published on 24 December 2010

MB-13aCDc FINDS bFGF-INDUCED DISSEMINATION ANTAGONIZED BY TGF-beta IN MEDULLOBLASTOMA CELLS.

scientific article

MEDU-49. TARGETING FRS2 RESTRICTS BRAIN TISSUE INFILTRATION IN MEDULLOBLASTOMA.

scientific article

MHC I stabilizing potential of computer-designed octapeptides.

scientific article published on 25 May 2010

MK-886, an inhibitor of the 5-lipoxygenase-activating protein, inhibits cyclooxygenase-1 activity and suppresses platelet aggregation

scientific article

Machine learning estimates of natural product conformational energies

scientific article published on 16 January 2014

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

scholarly article by Christoph A. Bauer et al published 11 September 2019 in Journal of Cheminformatics

Macromolecular target prediction by self-organizing feature maps

scientific article

Mapping Chemical Structures to Markush Structures Using SMIRKS

scientific article published on 16 August 2011

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

scientific article

MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

scientific article published on 02 October 2018

Mind and machine in drug design

scholarly article

Missing Value Estimation for Compound-Target Activity Data

scientific article

Model structure of APOBEC3C reveals a binding pocket modulating ribonucleic acid interaction required for encapsidation

scholarly article

Molecular Informatics - The First Year.

scientific article

Molecular Informatics Going “Fully Online”

scientific article published on 01 January 2014

Molecular Informatics- From Models to Molecules and Systems

scientific article published on 01 January 2010

Molecular Informatics: From Models to Systems and Beyond

scientific article published on 01 January 2016

Molecular characterization of EP6--a novel imidazo[1,2-a]pyridine based direct 5-lipoxygenase inhibitor

scientific article published on 18 October 2011

Molecular query language (MQL)--a context-free grammar for substructure matching

scientific article

Morphing of Amphipathic Helices to Explore the Activity and Selectivity of Membranolytic Antimicrobial Peptides

scientific article published on 16 September 2020

Multi-objective molecular de novo design by adaptive fragment prioritization.

scientific article published on 12 March 2014

Multi-space classification for predicting GPCR-ligands

scientific article published in January 2005

Multidimensional Design of Anticancer Peptides.

scientific article published on 26 June 2015

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

scientific article published on 04 December 2014

Multistep virtual screening for rapid and efficient identification of non-nucleoside bacterial thymidine kinase inhibitors

scientific article published on August 2010

Multivariate analyses of immune reconstitution in children after allo-SCT: risk-estimation based on age-matched leukocyte sub-populations

scientific article published on 24 August 2009

NIPALSTREE: a new hierarchical clustering approach for large compound libraries and its application to virtual screening

scientific article

Native Electrospray Ionization Mass Spectrometry Reveals Multiple Facets of Aptamer-Ligand Interactions: From Mechanism to Binding Constants

scientific article published on 01 June 2018

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery

scientific article published on 07 October 2011

New allosteric modulators of metabotropic glutamate receptor 5 (mGluR5) found by ligand-based virtual screening

scientific article published in April 2005

New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model

scientific article published in June 2005

New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate

scientific article

Nonacidic inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1) identified by a multistep virtual screening protocol

scientific article

Nonlinear dimensionality reduction and mapping of compound libraries for drug discovery

scientific article

Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training

scientific article

Peptide Design Aided by Neural Networks: Biological Activity of Artificial Signal Peptidase I Cleavage Sites ⬇️

scientific article published on March 17, 1998

Peptide design by artificial neural networks and computer-based evolutionary search ⬇️

scientific article published on October 13, 1998

Peptide design in machina: development of artificial mitochondrial protein precursor cleavage sites by simulated molecular evolution ⬇️

scientific article published on February 1, 1995

Peptide-Membrane Interaction between Targeting and Lysis

scientific article published in August 2017

Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models

scientific article published on 14 March 2022

PhAST: pharmacophore alignment search tool

scientific article

Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity

scientific article

Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching

scientific article published in November 2010

Pharmacophore alignment search tool: influence of scoring systems on text-based similarity searching

scientific article

Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searching

scientific article

Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis

scientific article

Piloting the membranolytic activities of peptides with a self-organizing map.

scientific article published on 9 September 2014

PocketPicker: analysis of ligand binding-sites with shape descriptors.

scientific article

Polypharmacological Drug-target Inference for Chemogenomics

scientific article published on 24 May 2018

Potent inhibitors of 5-lipoxygenase identified using pseudoreceptors

scientific article published on 19 April 2011

Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists

scientific article published in October 2006

Predicting drug metabolism: experiment and/or computation?

scientific article published on 24 April 2015

Predicting olfactory receptor neuron responses from odorant structure

scientific article published on 4 May 2007

Prediction of extracellular proteases of the human pathogen Helicobacter pylori reveals proteolytic activity of the Hp1018/19 protein HtrA

scientific article

Prediction of turn types in protein structure by machine-learning classifiers.

scientific article

Prediction of type III secretion signals in genomes of gram-negative bacteria

scientific article

Privileged Structures Revisited

scientific article published on 30 May 2017

Probing the bioactivity-relevant chemical space of robust reactions and common molecular building blocks

scientific article

Processing and classification of chemical data inspired by insect olfaction

scientific article

Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum

scientific article (publication date: December 2003)

Prospective de novo drug design with deep interactome learning

scientific article published in 2024

Protein-protein docking by shape-complementarity and property matching

scientific article published in July 2010

Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening

scientific article published on 18 July 2008

Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

scholarly article published in Communications Chemistry

QSAR & Combinatorial Science: Transition to the Future

Quantification of hydrolyzed peptides and proteins by amino acid fluorescence

scientific article published on 16 July 2018

Quinolin-4(1H)-imines are potent antiplasmodial drugs targeting the liver stage of malaria

scientific article published on 23 May 2013

Rational Design of Membrane-Pore-Forming Peptides

scientific article

Rational design of a pirinixic acid derivative that acts as subtype-selective PPARgamma modulator

scientific article published on 4 March 2010

Reaction-MQL: line notation for functional transformation

scientific article

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

scientific article

Recurrent Neural Network Model for Constructive Peptide Design

scientific article

Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators

scientific article published on 01 May 2015

Rethinking drug design in the artificial intelligence era

scientific article published on 04 December 2019

Revealing the Macromolecular Targets of Fragment-Like Natural Products

scientific article published on 17 July 2015

Revealing the macromolecular targets of complex natural products

scientific article published on 2 November 2014

Robust molecular representations for modelling and design derived from atomic partial charges

scientific article published on 01 January 2016

SBE13, a newly identified inhibitor of inactive polo-like kinase 1.

scientific article

SIG-02. RATIONAL TARGETING OF PRO-INVASIVE FGFR SIGNALING IN MEDULLOBLASTOMA

SOMMER: self-organising maps for education and research

scientific article published on 22 September 2006

SVM-based feature selection for characterization of focused compound collections

scientific article

Scaffold diversity of natural products: inspiration for combinatorial library design

scientific article

Scaffold hopping by "fuzzy" pharmacophores and its application to RNA targets

scientific article published in November 2007

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Scaffold hopping from synthetic RXR modulators by virtual screening and design

scientific article published on 06 June 2018

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

scientific article published in Scientific Reports

Scaffold-hopping cascade yields potent inhibitors of 5-lipoxygenase

scientific article published on 01 October 2008

Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation

scientific article published on May 2009

Scaffold-hopping potential of ligand-based similarity concepts

scientific article published on 01 February 2006

Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction.

scientific article published on 19 September 2016

Scrutinizing MHC-I binding peptides and their limits of variation

scientific article

Searching for drug scaffolds with 3D pharmacophores and neural network ensembles

scientific article published in January 2007

Self-Organizing Molecular Fingerprints: A Ligand-Based View on Drug-Like Chemical Space and Off-Target Prediction ⬇️

scientific article published on April 1, 2009

Self-organizing fuzzy graphs for structure-based comparison of protein pockets

scientific article published on 22 October 2010

Sequential anti-cytomegalovirus response monitoring may allow prediction of cytomegalovirus reactivation after allogeneic stem cell transplantation

scientific article

Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (-)-Englerin A Mimetics

scientific article published on 12 March 2020

Shapelets: Possibilities and limitations of shape-based virtual screening

Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors

scientific article

Simulated Molecular Evolution for Anticancer Peptide Design

Site of Metabolism Prediction Based on ab initio Derived Atom Representations

scientific article

Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships

scientific article published on 11 July 2016

Species-specific inhibition of APOBEC3C by the prototype foamy virus protein bet

scientific article published on 12 December 2008

Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors

scientific article

Standardization of WT1 mRNA quantitation for minimal residual disease monitoring in childhood AML and implications of WT1 gene mutations: a European multicenter study.

scientific article

Steering target selectivity and potency by fragment-based de novo drug design

scientific article published on 26 August 2013

Structural insights into the interaction of botulinum neurotoxin a with its neuronal receptor SV2C

scientific article published on 26 November 2019

Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor

scientific article

Structural properties of so-called NSAID–phospholipid-complexes

Structure-activity relationship of nonacidic quinazolinone inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1).

scientific article

Structure-based pharmacophore screening for natural-product-derived PPARgamma agonists

scientific article published on 01 January 2009

Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect.

scientific article

Support vector machine applications in bioinformatics

scientific article published in January 2003

Synergism of shrew-1's signal peptide and transmembrane segment required for plasma membrane localization

scientific article published on 15 May 2008

Synergism of virtual screening and medicinal chemistry: identification and optimization of allosteric antagonists of metabotropic glutamate receptor 1.

scientific article published on 23 June 2009

Synthesis and pharmacological characterization of benzenesulfonamides as dual species inhibitors of human and murine mPGES-1.

scientific article

Synthetic Activators of Cell Migration Designed by Constructive Machine Learning

scientific article published on 23 October 2019

Systems Approaches and Big Data inMolecular Informatics

Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library

Target Profile Prediction: Cross-Activation of Peroxisome Proliferator-Activated Receptor (PPAR) and Farnesoid X Receptor (FXR)

scientific article published on 19 February 2010

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation.

scientific article published on 11 March 2014

Targeting dynamic pockets of HIV-1 protease by structure-based computational screening for allosteric inhibitors

scientific article published on 14 February 2014

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors.

scientific article published on 11 March 2014

The Plasmodium export element revisited

scientific article

The State of the Art of Chemical Biology

scientific article published on 01 January 2009

The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA.

scientific article published on 7 December 2007

The quantum chemical search for novel materials and the issue of data processing: The InfoMol project

Total Synthesis of Ripostatin B and Structure-Activity Relationship Studies on Ripostatin Analogs.

scientific article

Trends in virtual combinatorial library design

scientific article

Truxillic acid derivatives act as peroxisome proliferator-activated receptor gamma activators

scientific article published on 7 March 2010

Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators

scholarly article published 22 October 2018

Unraveling the Activation Mechanism of Taspase1 which Controls the Oncogenic AF4-MLL Fusion Protein

scientific article

Vanillin-derived antiproliferative compounds influence Plk1 activity

scientific article published on 16 September 2014

Virtual Screening for Selective Allosteric mGluR1 Antagonists and Structure–Activity Relationship Investigations for Coumarine Derivatives

scientific article published on 01 December 2007

Virtual screening and fast automated docking methods.

scientific article

Virtual screening for PPAR modulators using a probabilistic neural network

scientific article published in December 2006

Virtual screening for compounds that mimic protein–protein interface epitopes ⬇️

scientific article published on December 8, 2011

Virtual screening: an endless staircase?

scientific article

Visualization and virtual screening in molecular property spaces.

scientific article

Voyages to the (un)known: adaptive design of bioactive compounds

scientific article

modlAMP: Python for antimicrobial peptides

scientific article

Δ-Quantum machine-learning for medicinal chemistry

scientific article published on 11 May 2022

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