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HIV-1 drug resistance profiling using amino acid sequence space cartography

Bioinformatics, 2022-04, Vol.38 (8), p.2307-2314

2022

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Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.195-207

2007

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Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

Journal of Chemical Information and Modeling, 2009-07, Vol.49 (7), p.1762-1776

2009

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Discovery of novel chemical reactions by deep generative recurrent neural network

Scientific reports, 2021-02, Vol.11 (1), p.3178-3178, Article 3178

2021

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Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.564-572

2019

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Diversifying chemical libraries with generative topographic mapping

Journal of computer-aided molecular design, 2020-07, Vol.34 (7), p.805-815

2020

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Generative Topographic Mapping of the Docking Conformational Space

Molecules (Basel, Switzerland), 2019-06, Vol.24 (12), p.2269

2019

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Visualization and Analysis of the REACH‐chemical Space with Generative Topographic Mapping

Molecular informatics, 2021-04, Vol.40 (4), p.e2000232-n/a

2021

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Molecular Similarity Perception Based on Machine-Learning Models

International journal of molecular sciences, 2022-05, Vol.23 (11), p.6114

2022

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Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

Journal of computer-aided molecular design, 2015-12, Vol.29 (12), p.1087-1108

2015

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Predicting Ligand Binding Modes from Neural Networks Trained on Protein–Ligand Interaction Fingerprints

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.763-772

2013

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DMSO Solubility Assessment for Fragment-Based Screening

Molecules (Basel, Switzerland), 2021-06, Vol.26 (13), p.3950

2021

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An update of skin permeability data based on a systematic review of recent research

Scientific data, 2024-02, Vol.11 (1), p.224-224

2024

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Computational screening methodology identifies effective solvents for CO2 capture

Communications chemistry, 2022-03, Vol.5 (1), p.37-37, Article 37

2022

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S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

Molecules (Basel, Switzerland), 2015-05, Vol.20 (5), p.8997-9028

2015

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Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

Journal of Chemical Information and Modeling, 2008-07, Vol.48 (7), p.1396-1410

2008

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Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Molecular informatics, 2019-01, Vol.38 (1-2), p.e1800077-n/a

2019

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Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins

ACS applied polymer materials, 2019-06, Vol.1 (6), p.1430-1442

2019

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Implementation of a soft grading system for chemistry in a Moodle plugin

Journal of cheminformatics, 2022-10, Vol.14 (1), p.72-72, Article 72

2022

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Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera

International journal of molecular sciences, 2022-03, Vol.23 (5), p.2791

2022

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Application of the mol2vec Technology to Large‐size Data Visualization and Analysis

Molecular informatics, 2020-06, Vol.39 (6), p.e1900170-n/a

2020

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Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Journal of chemical information and modeling, 2016-09, Vol.56 (9), p.1631-1640

2016

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Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions

Chemistry : a European journal, 2015-02, Vol.21 (8), p.3415-3424

2015

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Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

ChemMedChem, 2016-06, Vol.11 (12), p.1339-1351

2016

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In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

Molecules (Basel, Switzerland), 2022-08, Vol.27 (17), p.5400

2022

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HIV-1 drug resistance profiling using amino acid sequence space cartography

Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

Discovery of novel chemical reactions by deep generative recurrent neural network

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Diversifying chemical libraries with generative topographic mapping

Generative Topographic Mapping of the Docking Conformational Space

Visualization and Analysis of the REACH‐chemical Space with Generative Topographic Mapping

Molecular Similarity Perception Based on Machine-Learning Models

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

Predicting Ligand Binding Modes from Neural Networks Trained on Protein–Ligand Interaction Fingerprints

DMSO Solubility Assessment for Fragment-Based Screening

An update of skin permeability data based on a systematic review of recent research

Computational screening methodology identifies effective solvents for CO2 capture

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins

Implementation of a soft grading system for chemistry in a Moodle plugin

Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera

Application of the mol2vec Technology to Large‐size Data Visualization and Analysis

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

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