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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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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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DMSO Solubility Assessment for Fragment-Based Screening

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

2021

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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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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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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.315-322

2015

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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

Current computer-aided drug design, 2008-09, Vol.4 (3), p.191-198

2008

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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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An Evolutionary Optimizer of libsvm Models

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

2014

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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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Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

SAR and QSAR in environmental research, 2020-09, Vol.31 (9), p.655-675

2020

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Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

Analyst (London), 2019-08, Vol.144 (15), p.4647-4652

2019

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Publicly available QSPR models for environmental media persistence

SAR and QSAR in environmental research, 2020-07, Vol.31 (7), p.493-510

2020

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Publicly available models to predict normal boiling point of organic compounds

Thermochimica acta, 2013-02, Vol.553, p.60-67

2013

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Computer-aided design of new metal binders

Radiochimica acta, 2008-01, Vol.96 (8), p.505-511

2008

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Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.P30-P30, Article P30

2010

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Liver Enzyme Elevation in Pregnant Women Receiving Antiretroviral Therapy in the ANRS-French Perinatal Cohort

Journal of acquired immune deficiency syndromes (1999), 2019-05, Vol.81 (1), p.83-94

2019

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Discovery of novel chemical reactions by deep generative recurrent neural network

Generative Topographic Mapping of the Docking Conformational Space

Molecular Similarity Perception Based on Machine-Learning Models

DMSO Solubility Assessment for Fragment-Based Screening

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

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

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

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

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

An Evolutionary Optimizer of libsvm Models

A unified approach to the applicability domain problem of QSAR models

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

Publicly available QSPR models for environmental media persistence

Publicly available models to predict normal boiling point of organic compounds

Computer-aided design of new metal binders

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset

Targeted Sequencing of the Mitochondrial Genome of Women at High Risk of Breast Cancer without Detectable Mutations in BRCA1/2

Liver Enzyme Elevation in Pregnant Women Receiving Antiretroviral Therapy in the ANRS-French Perinatal Cohort

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