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De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

Nature communications, 2020-01, Vol.11 (1), p.10-10, Article 10

2020

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Lysine harvesting is an antioxidant strategy and triggers underground polyamine metabolism

Nature (London), 2019-08, Vol.572 (7768), p.249-253

2019

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Discovery and development of DNA methyltransferase inhibitors using in silico approaches

Drug discovery today, 2015-05, Vol.20 (5), p.569-577

2015

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Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure–Activity Relationships

Journal of chemical information and modeling, 2017-03, Vol.57 (3), p.397-402

2017

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Toward Drug Repurposing in Epigenetics: Olsalazine as a Hypomethylating Compound Active in a Cellular Context

ChemMedChem, 2014-03, Vol.9 (3), p.560-565

2014

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The many roles of molecular complexity in drug discovery

Drug discovery today, 2017-01, Vol.22 (1), p.120-126

2017

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Exploring the Use of Compound-Induced Transcriptomic Data Generated From Cell Lines to Predict Compound Activity Toward Molecular Targets

Frontiers in chemistry, 2020-04, Vol.8, p.296-296

2020

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Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.251-262

2015

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ARWAR: A network approach for predicting Adverse Drug Reactions

Computers in biology and medicine, 2016-01, Vol.68, p.101-108

2016

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A chemical space odyssey of inhibitors of histone deacetylases and bromodomains

RSC advances, 2016, Vol.6 (61), p.56225-56239

2016

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A geometric deep learning approach to predict binding conformations of bioactive molecules

Nature machine intelligence, 2021-12, Vol.3 (12), p.1033-1039

2021

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Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking

International journal of molecular sciences, 2014-02, Vol.15 (2), p.3253-3261

2014

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Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

Molecular diversity, 2015-11, Vol.19 (4), p.1021-1035

2015

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Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps

Molecular informatics, 2012-12, Vol.31 (11-12), p.837-846

2012

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Diversity selection, screening and quantitative structure–activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody

European journal of pharmaceutical sciences, 2017-01, Vol.97, p.151-157

2017

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Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling

International journal of pharmaceutics, 2017-09, Vol.530 (1-2), p.165-172

2017

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Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

MedChemComm, 2015-01, Vol.6 (1), p.24-5

2015

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CASE Plots for the Chemotype-Based Activity and Selectivity Analysis: A CASE Study of Cyclooxygenase Inhibitors

Chemical biology & drug design, 2012-11, Vol.80 (5), p.752-762

2012

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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Journal of cheminformatics, 2022-12, Vol.14 (1), p.82-12, Article 82

2022

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Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features

Digital discovery, 2023-02, Vol.2 (1), p.91-102

2023

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Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

RSC advances, 2016, Vol.6 (3), p.2119-2130

2016

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Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives

Bioorganic & medicinal chemistry letters, 2013-07, Vol.23 (14), p.4221-4224

2013

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Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

Journal of molecular graphics & modelling, 2013-09, Vol.45, p.26-37

2013

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The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery

Advances in protein chemistry and structural biology, 2014, Vol.96, p.1-37

2014

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Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

Future medicinal chemistry, 2015-01, Vol.7 (9), p.1197-1211

2015

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De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

Lysine harvesting is an antioxidant strategy and triggers underground polyamine metabolism

Discovery and development of DNA methyltransferase inhibitors using in silico approaches

Activity Landscape Plotter: A Web-Based Application for the Analysis of Structure–Activity Relationships

Toward Drug Repurposing in Epigenetics: Olsalazine as a Hypomethylating Compound Active in a Cellular Context

The many roles of molecular complexity in drug discovery

Exploring the Use of Compound-Induced Transcriptomic Data Generated From Cell Lines to Predict Compound Activity Toward Molecular Targets

Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs

ARWAR: A network approach for predicting Adverse Drug Reactions

A chemical space odyssey of inhibitors of histone deacetylases and bromodomains

A geometric deep learning approach to predict binding conformations of bioactive molecules

Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking

Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps

Diversity selection, screening and quantitative structure–activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody

Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

CASE Plots for the Chemotype-Based Activity and Selectivity Analysis: A CASE Study of Cyclooxygenase Inhibitors

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features

Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery

Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

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