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“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Journal of cheminformatics, 2024-02, Vol.16 (1), p.21-21, Article 21

2024

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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Journal of computer-aided molecular design, 2021-08, Vol.35 (8), p.901-909

2021

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Reinvestigation of the Branimycin Stereochemistry at Position 17‑C

Organic letters, 2016-02, Vol.18 (4), p.780-783

2016

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Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.170-176

2005

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Influence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat

Journal of medicinal chemistry, 2004-11, Vol.47 (24), p.6104-6107

2004

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Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.871-881

2004

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Large-Scale Modeling of Sparse Protein Kinase Activity Data

Journal of chemical information and modeling, 2023-06, Vol.63 (12), p.3688-3696

2023

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Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery

Journal of chemical information and modeling, 2007-01, Vol.47 (1), p.85-91

2007

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The design and application of target-focused compound libraries

Combinatorial chemistry & high throughput screening, 2011-07, Vol.14 (6), p.521

2011

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Understanding and modulating cyclin-dependent kinase inhibitor specificity: molecular modeling and biochemical evaluation of pyrazolopyrimidinones as CDK2/cyclin A and CDK4/cyclin D1 inhibitors

Journal of computer-aided molecular design, 2005-02, Vol.19 (2), p.111-122

2005

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Strategies for small molecule library design

Current pharmaceutical design, 2014-01, Vol.20 (20), p.3314

2014

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Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.882-893

2004

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A molecular mechanics/grid method for evaluation of ligand-receptor interactions

Journal of computational chemistry, 1995-04, Vol.16 (4), p.454-464

1995

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Type II‘ to Type I β-Turn Swap Changes Specificity for Integrins

Journal of the American Chemical Society, 1996-01, Vol.118 (1), p.293-294

1996

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An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

Molecular simulation, 1993-08, Vol.10 (2-6), p.97-120

1993

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Inhibition of protein-protein interactions: The discovery of druglike β-catenin inhibitors by combining virtual and biophysical screening

Proteins, structure, function, and bioinformatics, 2006-07, Vol.64 (1), p.60-67

2006

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Rational Design and Synthesis of Novel, Potent Bis-phenylamidine Carboxylate Factor Xa Inhibitors

Journal of medicinal chemistry, 1998-01, Vol.41 (1), p.53-62

1998

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Design, Synthesis, and Biological Evaluation of Potent and Selective Amidino Bicyclic Factor Xa Inhibitors

Journal of medicinal chemistry, 2000-11, Vol.43 (23), p.4398-4415

2000

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Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models

Proteins, structure, function, and bioinformatics, 2005-09, Vol.60 (4), p.629-643

2005

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ChemInform Abstract: Reinvestigation of the Branimycin Stereochemistry at Position 17‐C

ChemInform, 2016-06, Vol.47 (27), p.no-no

2016

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Quantitative determination of the topological propensities of amyloidogenic peptides

Biophysical chemistry, 2006-03, Vol.120 (1), p.55-61

2006

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Inhibition of protein-protein interactions: The discovery of druglike [beta]-catenin inhibitors by combining virtual and biophysical screening

Proteins, structure, function, and bioinformatics, 2006-01, Vol.64 (1), p.60-67

2006

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Computation Confirms Contraction: A Molecular Dynamics Study of Liquid Methanol, Water and a Methanol-Water Mixture

Molecular simulation, 1990-09, Vol.5 (3-4), p.175-179

1990

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Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery

ChemInform, 2007-04, Vol.38 (15), p.no-no

2007

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Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds

ChemInform, 2005-04, Vol.36 (16), p.no-no

2005

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“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge

Reinvestigation of the Branimycin Stereochemistry at Position 17‑C

Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds

Influence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

Large-Scale Modeling of Sparse Protein Kinase Activity Data

Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery

The design and application of target-focused compound libraries

Understanding and modulating cyclin-dependent kinase inhibitor specificity: molecular modeling and biochemical evaluation of pyrazolopyrimidinones as CDK2/cyclin A and CDK4/cyclin D1 inhibitors

Strategies for small molecule library design

Novel Scoring Functions Comprising QXP, SASA, and Protein Side-Chain Entropy Terms

A molecular mechanics/grid method for evaluation of ligand-receptor interactions

Type II‘ to Type I β-Turn Swap Changes Specificity for Integrins

An Effective Solvation Term Based on Atomic Occupancies for Use in Protein Simulations

Inhibition of protein-protein interactions: The discovery of druglike β-catenin inhibitors by combining virtual and biophysical screening

Rational Design and Synthesis of Novel, Potent Bis-phenylamidine Carboxylate Factor Xa Inhibitors

Design, Synthesis, and Biological Evaluation of Potent and Selective Amidino Bicyclic Factor Xa Inhibitors

Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models

ChemInform Abstract: Reinvestigation of the Branimycin Stereochemistry at Position 17‐C

Quantitative determination of the topological propensities of amyloidogenic peptides

Inhibition of protein-protein interactions: The discovery of druglike [beta]-catenin inhibitors by combining virtual and biophysical screening

Computation Confirms Contraction: A Molecular Dynamics Study of Liquid Methanol, Water and a Methanol-Water Mixture

Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery

Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds

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