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Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

Journal of chemical information and modeling, 2017-07, Vol.57 (7), p.1579-1590

2017

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Atovaquone: An Inhibitor of Oxidative Phosphorylation as Studied in Gynecologic Cancers

Cancers, 2022-05, Vol.14 (9), p.2297

2022

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Predicting kinase inhibitors using bioactivity matrix derived informer sets

PLoS computational biology, 2019-08, Vol.15 (8), p.e1006813-e1006813

2019

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In Silico Modeling and Scoring of PROTAC-Mediated Ternary Complex Poses

Journal of medicinal chemistry, 2022-04, Vol.65 (8), p.6116-6132

2022

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Multivariate chemogenomic screening prioritizes new macrofilaricidal leads

Communications biology, 2023-01, Vol.6 (1), p.44-15, Article 44

2023

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A marine microbiome antifungal targets urgent-threat drug-resistant fungi

Science (American Association for the Advancement of Science), 2020-11, Vol.370 (6519), p.974-978

2020

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Arachidonic and eicosapentaenoic acid metabolism by human CYP1A1: highly stereoselective formation of 17( R),18( S)-epoxyeicosatetraenoic acid

Biochemical pharmacology, 2004-04, Vol.67 (8), p.1445-1457

2004

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Structural Determinants for High-Affinity Zolpidem Binding to GABA-A receptors

Molecular pharmacology, 2007-01, Vol.71 (1), p.38-46

2007

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Practical Model Selection for Prospective Virtual Screening

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.282-293

2019

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Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries

Journal of chemical information and modeling, 2023-09, Vol.63 (17), p.5513-5528

2023

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Development of non-sedating benzodiazepines with in vivo antischistosomal activity

Antimicrobial agents and chemotherapy, 2024-09, Vol.68 (9)

2024

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Three amino acids in the D₂ dopamine receptor regulate selective ligand function and affinity

Journal of neurochemistry, 2009-07, Vol.110 (1), p.45-57

2009

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The effect of reciprocal active site mutations in human cytochromes P450 1A1 and 1A2 on alkoxyresorufin metabolism

Archives of biochemistry and biophysics, 2004-04, Vol.424 (1), p.33-43

2004

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DBSI: DNA-binding site identifier

Nucleic acids research, 2013-09, Vol.41 (16), p.e160-e160

2013

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Oxidative stress via inhibition of the mitochondrial electron transport and Nrf-2-mediated anti-oxidative response regulate the cytotoxic activity of plumbagin

Scientific reports, 2018-01, Vol.8 (1), p.1073-16, Article 1073

2018

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Abiotic Small Molecule Inhibitors and Activators of the LasR Quorum Sensing Receptor in Pseudomonas aeruginosa with Potencies Comparable or Surpassing N‑Acyl Homoserine Lactones

ACS infectious diseases, 2024-04, Vol.10 (4), p.1212-1221

2024

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Correction to “Abiotic Small Molecule Inhibitors and Activators of the LasR Quorum Sensing Receptor in Pseudomonas aeruginosa with Potencies Comparable or Surpassing N‑Acyl Homoserine Lactones”

ACS infectious diseases, 2024-06, Vol.10 (6), p.2333-2334

2024

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Ligand selectivity of D2 dopamine receptors is modulated by changes in local dynamics produced by sodium binding

The Journal of pharmacology and experimental therapeutics, 2009-01, Vol.328 (1), p.40

2009

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Micromonosporaceae biosynthetic gene cluster diversity highlights the need for broad-spectrum investigations

Microbial genomics, 2024-01, Vol.10 (1)

2024

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Preferred binding orientations of phenacetin in CYP1A1 and CYP1A2 are associated with isoform-selective metabolism

Drug metabolism and disposition, 2012-12, Vol.40 (12), p.2324-2331

2012

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Transmembrane segment five serines of the D4 dopamine receptor uniquely influence the interactions of dopamine, norepinephrine, and Ro10-4548

The Journal of pharmacology and experimental therapeutics, 2010-06, Vol.333 (3), p.682-695

2010

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Ring substituents on substituted benzamide ligands indirectly mediate interactions with position 7.39 of transmembrane helix 7 of the D4 dopamine receptor

The Journal of pharmacology and experimental therapeutics, 2012-08, Vol.342 (2), p.472-485

2012

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Data-driven models for protein interaction and design

Proteins, structure, function, and bioinformatics, 2013-12, Vol.81 (12), p.2221-2228

2013

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Three amino acids in the D 2 dopamine receptor regulate selective ligand function and affinity

Journal of neurochemistry, 2009-07, Vol.110 (1), p.45-57

2009

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Tandem couture: Cys-loop receptor concatamer insights and caveats

Molecular neurobiology, 2007-02, Vol.35 (1), p.113-127

2007

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Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

Atovaquone: An Inhibitor of Oxidative Phosphorylation as Studied in Gynecologic Cancers

Predicting kinase inhibitors using bioactivity matrix derived informer sets

In Silico Modeling and Scoring of PROTAC-Mediated Ternary Complex Poses

Multivariate chemogenomic screening prioritizes new macrofilaricidal leads

A marine microbiome antifungal targets urgent-threat drug-resistant fungi

Arachidonic and eicosapentaenoic acid metabolism by human CYP1A1: highly stereoselective formation of 17( R),18( S)-epoxyeicosatetraenoic acid

Structural Determinants for High-Affinity Zolpidem Binding to GABA-A receptors

Practical Model Selection for Prospective Virtual Screening

Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries

Development of non-sedating benzodiazepines with in vivo antischistosomal activity

Three amino acids in the D₂ dopamine receptor regulate selective ligand function and affinity

The effect of reciprocal active site mutations in human cytochromes P450 1A1 and 1A2 on alkoxyresorufin metabolism

DBSI: DNA-binding site identifier

Oxidative stress via inhibition of the mitochondrial electron transport and Nrf-2-mediated anti-oxidative response regulate the cytotoxic activity of plumbagin

Abiotic Small Molecule Inhibitors and Activators of the LasR Quorum Sensing Receptor in Pseudomonas aeruginosa with Potencies Comparable or Surpassing N‑Acyl Homoserine Lactones

Correction to “Abiotic Small Molecule Inhibitors and Activators of the LasR Quorum Sensing Receptor in Pseudomonas aeruginosa with Potencies Comparable or Surpassing N‑Acyl Homoserine Lactones”

Ligand selectivity of D2 dopamine receptors is modulated by changes in local dynamics produced by sodium binding

Micromonosporaceae biosynthetic gene cluster diversity highlights the need for broad-spectrum investigations

Preferred binding orientations of phenacetin in CYP1A1 and CYP1A2 are associated with isoform-selective metabolism

Transmembrane segment five serines of the D4 dopamine receptor uniquely influence the interactions of dopamine, norepinephrine, and Ro10-4548

Ring substituents on substituted benzamide ligands indirectly mediate interactions with position 7.39 of transmembrane helix 7 of the D4 dopamine receptor

Data-driven models for protein interaction and design

Three amino acids in the D 2 dopamine receptor regulate selective ligand function and affinity

Tandem couture: Cys-loop receptor concatamer insights and caveats

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