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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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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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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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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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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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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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Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

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

2016

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QSAR modeling and chemical space analysis of antimalarial compounds

Journal of computer-aided molecular design, 2017-05, Vol.31 (5), p.441-451

2017

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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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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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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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Generative topographic mapping in drug design

Drug discovery today. Technologies, 2019-12, Vol.32-33, p.99-107

2019

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Multi-task generative topographic mapping in virtual screening

Journal of computer-aided molecular design, 2019-03, Vol.33 (3), p.331-343

2019

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An Evolutionary Optimizer of libsvm Models

Challenges (Basel), 2014-11, Vol.5 (2), p.450-472

2014

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Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals

Regulatory toxicology and pharmacology, 2024-05, Vol.149, p.105623-105623, Article 105623

2024

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Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Environmental science & technology, 2021-11, Vol.55 (22), p.15542-15553

2021

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Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

Journal of chemical information and modeling, 2016-01, Vol.56 (1), p.6-11

2016

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A unified approach to the applicability domain problem of QSAR models

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.O6-O6, Article O6

2010

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Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

Journal of computer-aided molecular design, 2018-09, Vol.32 (9), p.877-888

2018

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Comprehensive analysis of commercial fragment libraries

RSC medicinal chemistry, 2022-03, Vol.13 (3), p.3-31

2022

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Chemoinformatics-Driven Design of New Physical Solvents for Selective CO 2 Absorption

Environmental science & technology, 2021-11, Vol.55 (22), p.15542-15553

2021

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Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

Industrial & engineering chemistry research, 2021-06, Vol.60 (23), p.8588-8596

2021

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Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds

ChemMedChem, 2018-03, Vol.13 (6), p.540-554

2018

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

Discovery of novel chemical reactions by deep generative recurrent neural network

Diversifying chemical libraries with generative topographic mapping

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

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

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

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

QSAR modeling and chemical space analysis of antimalarial compounds

Prediction of drug induced liver injury using molecular and biological descriptors

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

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

Generative topographic mapping in drug design

Multi-task generative topographic mapping in virtual screening

An Evolutionary Optimizer of libsvm Models

Benchmarking of BMDC assay and related QSAR study for identifying sensitizing chemicals

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

A unified approach to the applicability domain problem of QSAR models

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

Comprehensive analysis of commercial fragment libraries

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO 2 Absorption

Computer-Aided Design of New Physical Solvents for Hydrogen Sulfide Absorption

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

Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds

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