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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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Generative Topographic Mapping of the Docking Conformational Space

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

2019

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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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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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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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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, Article 224

2024

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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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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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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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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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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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In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids

Molecules (Basel, Switzerland), 2016-06, Vol.21 (7), p.853-853

2016

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Prediction of drug induced liver injury using molecular and biological descriptors

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (3), p.315

2015

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Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Journal of Chemical Information and Modeling, 2009-01, Vol.49 (1), p.133-144

2009

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Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Analytical chemistry (Washington), 2014-03, Vol.86 (5), p.2510-2520

2014

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Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Industrial & engineering chemistry research, 2011-12, Vol.50 (24), p.14162-14167

2011

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Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

Journal of chemical information and modeling, 2012-09, Vol.52 (9), p.2325-2338

2012

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Simple Ligand–Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison

Computational and structural biotechnology journal, 2014-06, Vol.10 (16), p.33-37

2014

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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?

Generative Topographic Mapping of the Docking Conformational Space

Molecular Similarity Perception Based on Machine-Learning Models

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

Computational screening methodology identifies effective solvents for CO2 capture

DMSO Solubility Assessment for Fragment-Based Screening

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

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

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

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

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

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

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids

Prediction of drug induced liver injury using molecular and biological descriptors

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

Simple Ligand–Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison

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