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List of works by Peter Ertl

5,5- and 5,6-Membered Spirocyclic Indolinone Hit-Finding Libraries

scientific article published on 17 June 2019

A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products

scientific article published on 01 April 2019

A quantum-chemical study of structure of H3O+ in electronically excited states

An algorithm to identify functional groups in organic molecules

scientific article published on 7 June 2017

Applications of self-organizing neural networks in virtual screening and diversity selection

scientific article

BIOS: Similarity-based design of natural product derived compound collections

scientific article published on 26 March 2008

Bioactivity-guided mapping and navigation of chemical space.

scientific article

Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

scientific article

Boosting Pose Ranking Performance via Rescoring with MM-GBSA.

scientific article published on 9 April 2016

Building Compound Archives for the Future

scientific article

C2H4B2N2: a prediction of ring and chain [boron-nitrogen-carbon] compounds

scientific article published in 1992

Calculation of energies of excited states with MNDO CI method

Charting biologically relevant chemical space: a structural classification of natural products (SCONP)

scientific article

Cheminformatic Analysis of Natural Products and their Chemical Space

article

Cheminformatics Analysis of Natural Product Scaffolds: Comparison of Scaffolds Produced by Animals, Plants, Fungi and Bacteria

scientific article published on 23 March 2020

Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-Like Bioisosteric Groups

article

Cheminformatics Analysis of Organic Substituents:  Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

article

Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs

scientific article published on January 2008

Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity

scientific article published on 11 June 2018

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space

article from 12 June 2007

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space

article by Ansgar Schuffenhauer et al published March 2007 in Journal of Chemical Information and Modeling

Complex molecules: do they add value?

scientific article

Complexation of phthalides and substituted 3-benzylidene phthalides with Cr(CO)6

Compound set enrichment: a novel approach to analysis of primary HTS data

scientific article

Computational Chemistry at Novartis

Computational analysis of structure-activity relationships

scientific article published on January 2010

Computational approaches to determine drug solubility

scientific article published on 26 May 2007

Computational modeling of a binding conformation of the intermediate L-histidinal to histidinol dehydrogenase.

scientific article

Concepts of sterically hindered resonance and buttressing effect: gas-phase acidities of methyl-substituted benzoic acids and basicities of their methyl esters

scientific article published in 1993

Construction of a 3D-shaped, natural product like fragment library by fragmentation and diversification of natural products

scientific article

Craig plot 2.0: an interactive navigation in the substituent bioisosteric space

Database of bioactive ring systems with calculated properties and its use in bioisosteric design and scaffold hopping

scholarly article by Peter Ertl published September 2012 in Bioorganic & Medicinal Chemistry

Designing drugs on the internet? Free web tools and services supporting medicinal chemistry

scientific article published on January 2007

Diastereomeric ecdysteroids with a cyclic hemiacetal in the side chain produced by cytochrome P450 in hormonally resistant insect cells

scientific article

Discovery of 1H-pyrrolo[2,3-c]pyridine-7-carboxamides as novel, allosteric mGluR5 antagonists

scientific article published in 2012

Electron distribution on an intramolecular hydrogen bond: A semiempirical AM1 study

Energies of excited states calculated with MNDO and AM1

Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors

Estimation of pKa for druglike compounds using semiempirical and information-based descriptors.

scientific article published in March 2007

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

scientific article (publication date: 10 June 2009)

Evaluation of a semi-automated workflow for fragment growing.

scientific article

Evolution of the physicochemical properties of marketed drugs: can history foretell the future?

scientific article

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

scientific article (publication date: October 2000)

Gazing into the crystal ball; the future of computer-aided drug design

scientific article

IADE: a system for intelligent automatic design of bioisosteric analogs

article published in 2012

Identification and Classification of GPCR Ligands Using Self-Organizing Neural Networks

In silico identification of bioisosteric functional groups

scientific article published on May 2007

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysis.

scientific article published in September 2006

Intuitive ordering of scaffolds and scaffold similarity searching using scaffold keys

scientific article published on 3 June 2014

JSME: a free molecule editor in JavaScript

2013 scientific article

MNDO CI study of the photoisomerization about polar double bonds

MNDO CI study of the photoisomerization of pentadieniminium

MNDO CI study of vertical excitation energies

article published in 1988

MNDO and AM1 study of molecular geometries in excited states

MNDO study of the E-Z isomerization mechanism of H2C=NR molecules (R = H, CH3, NH2, OH, F)

article

Mining for bioactive scaffolds with scaffold networks: improved compound set enrichment from primary screening data

scientific article

Molecular structure input on the web

scientific article

Natural product-likeness score and its application for prioritization of compound libraries.

scientific article published on 23 November 2007

Natural product-likeness score and its applications in the drug discovery process

scientific article published on 26 March 2008

Natural product-likeness score revisited: an open-source, open-data implementation

scientific article (publication date: 20 May 2012)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

scientific article (publication date: June 2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

scientific article published in 2011

Physicochemical Properties

Polar Surface Area

scholarly article published 4 March 2008

Preparation and stereoselectivity of 1,3-dipolar cycloaddition of C-glycosyl nitrones to N-arylmaleimides

Quantum-chemical study of photochemical E-Z isomerization of methanimine and its fluoro derivatives

Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds

scientific article

Regio- and Stereoselective Reduction of 3,5-Disubstituted 3a,6a-Dihydro-4H-pyrrolo[3,4-d]isoxazole-4,6(5H)-diones with Sodium Borohydride

Regio- and stereo-selective synthesis of carbohydrate isoxazolidines by 1,3-dipolar cycloaddition of nitrones to 5,6-di-deoxy-1,2- O -isopropylidene-α- d - xylo -hex-5-enofuranose

scientific article published on 01 March 1992

Regio- and stereoselectivity in the 1,3-dipolar cycloaddition of C,N-diarylnitrones to 3,3-methylene-5,5-dimethyl-2-pyrrolidinone

Regioselectivity in the 1,3-dipolar cycloaddition of nitrile oxides to 3,3-methylene-5,5-dimethyl-2-pyrrolidinone

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity

scientific article

Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies

scholarly article by Peter Ertl published 1997 in QSAR and Combinatorial Science

Stereoselectivity of 1,3-Dipolar Cycloadditions of d-Erythrose and d-Threose Derived Nitrones with Methyl Acrylate

Structure-Based and Property-Driven Optimization of N-Aryl Imidazoles toward Potent and Selective Oral RORγt Inhibitors

scientific article published on 03 December 2019

Synthesis of 8-substituted 5H,9H-6-oxa-7-aza-benzocyclononene-10,11-dione-11-O-methyloximes, a new [1,2]-oxazonine ring system

Synthesis of Ferrocenyl-Substituted Heterocycles: The Beneficial Effect of the Microwave Irradiation

article

Synthesis of Spiroisoxazolines by 1,3-Dipolar Cycloaddition

The Molecule Cloud - compact visualization of large collections of molecules

scientific article (publication date: 6 July 2012)

The Scaffold Tree — Visualization of the Scaffold Universe by Hierarchical Scaffold Classification

scholarly article by Ansgar Schuffenhauer et al published 10 April 2007 in ChemInform

The graphical representation of ADME-related molecule properties for medicinal chemists

scientific article

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification

scientific article published in January 2007

The scaffold tree: an efficient navigation in the scaffold universe

scientific article published on January 2011

Toxizitätsvorhersage im Intranet

Unique macrocycles in the Taiwan traditional Chinese medicine database

scientific article published on 9 April 2015

Virtual Computational Chemistry Laboratory – Design and Description

scientific article (publication date: June 2005)

Visualization of chemical space for medicinal chemists

scientific article

WWW-based chemical information system

article by Peter Ertl & Olivier Jacob published December 1997 in Computational and Theoretical Chemistry

Web-Based Calculation of Molecular Properties

Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis

scientific article published on October 2003

Web-based cheminformatics tools deployed via corporate Intranets

Which boronic acids are used most frequently for synthesis of bioactive molecules?

scientific article published in 2023

Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia

scientific article published in 2015

World Wide Web-Based Calculation of Substituent Parameters for QSAR Studies

scholarly article published 2000

World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches

scientific article

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