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Authors whose works are in public domain in at least one jurisdiction

List of works by Sabina Smusz

5-Arylideneimidazolones with Amine at Position 3 as Potential Antibiotic Adjuvants against Multidrug Resistant Bacteria

scientific article published on 26 January 2019

A multidimensional analysis of machine learning methods performance in the classification of bioactive compounds

article

An application of machine learning methods to structural interaction fingerprints--a case study of kinase inhibitors.

scientific article published on 10 December 2013

Application of Structural Interaction Fingerpints (SIFts) into post-docking analysis - insight into activity and selectivity.

scientific article published on 22 March 2013

Comparison of an Addictive Potential of μ-Opioid Receptor Agonists with G Protein Bias: Behavioral and Molecular Modeling Studies

scientific article published on 27 December 2021

Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization

scientific article

Development of New Methods Needs Proper Evaluation-Benchmarking Sets for Machine Learning Experiments for Class A GPCRs

scientific article published on 22 November 2019

Emulating Docking Results Using a Deep Neural Network: A New Perspective for Virtual Screening

scientific article published on 16 September 2020

Evaluation of different machine learning methods for ligand-based virtual screening.

scientific article published on 19 April 2011

Exploiting uncertainty measures in compounds activity prediction using support vector machines

scientific article published on 7 November 2014

Extremely Randomized Machine Learning Methods for Compound Activity Prediction.

scientific article published on 9 November 2015

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands

scientific article published on 24 March 2015

How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques

scientific article published on 23 March 2020

How can SHAP values help to shape metabolic stability of chemical compounds?

scientific article published on 27 September 2021

Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: synthesis, biological evaluation and molecular modeling studies.

scientific article published on 24 June 2015

In silico and in vitro studies on interaction of novel non-imidazole histamine H3R antagonists with CYP3A4

scientific article published on 29 March 2020

Low Basicity as a Characteristic for Atypical Ligands of Serotonin Receptor 5-HT2

scientific article published on 21 January 2021

MetStabOn-Online Platform for Metabolic Stability Predictions

scientific article published on 30 March 2018

Molecular Insights into an Antibiotic Enhancer Action of New Morpholine-Containing 5-Arylideneimidazolones in the Fight against MDR Bacteria

scientific article published on 19 February 2021

Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl-Simulated Interaction Patterns Confronted with Experimental Data

scientific article published on 12 October 2020

Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods--A Case Study of Serotonin Receptors 5-HT(6) and 5-HT(7).

scientific article published on 8 April 2015

Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study

scientific article (publication date: 2015)

Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors

scientific article published on 14 March 2021

Quo vadis G protein-coupled receptor ligands? A tool for analysis of the emergence of new groups of compounds over time

scientific article published on 2 December 2016

Rational design in search for 5-phenylhydantoin selective 5-HT7R antagonists. Molecular modeling, synthesis and biological evaluation

scientific article published on 9 February 2016

Robust optimization of SVM hyperparameters in the classification of bioactive compounds

scientific article (publication date: 2015)

Structural insights into serotonin receptor ligands polypharmacology

scientific article published on 6 April 2018

Structural modifications of the serotonin 5-HT7 receptor agonist N-(4-cyanophenylmethyl)-4-(2-biphenyl)-1-piperazinehexanamide (LP-211) to improve in vitro microsomal stability: A case study.

scientific article published on 6 May 2016

Substructural Connectivity Fingerprint and Extreme Entropy Machines—A New Method of Compound Representation and Analysis

scientific article published on 23 May 2018

The Structural Determinants for α-Adrenergic/Serotonin Receptors Activity among Phenylpiperazine-Hydantoin Derivatives

scientific article published on 20 November 2021

The influence of hashed fingerprints density on the machine learning methods performance.

scientific article published on 22 March 2013

The influence of negative training set size on machine learning-based virtual screening

scientific article

The influence of the inactives subset generation on the performance of machine learning methods

scientific article

The influence of training actives/inactives ratio on machine learning performance

scholarly article by Rafał Kurczab et al published 2013 in Journal of Cheminformatics

Three-dimensional descriptors for aminergic GPCRs: dependence on docking conformation and crystal structure

scientific article published on 27 November 2018

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