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Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

Protein science, 1994-02, Vol.3 (2), p.345-355

1994

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The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

Proteins, structure, function, and bioinformatics, 1999-09, Vol.36 (4), p.407-418

1999

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Making sense from antisense: A review of experimental data and developing ideas on sense-antisense peptide recognition

Journal of molecular recognition, 1992-06, Vol.5 (2), p.43-54

1992

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ChemInform Abstract: Rational Combinatorial Library Design. Part 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries

ChemInform, 1998-07, Vol.29 (27), p.no-no

1998

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ChemInform Abstract: Rational Combinatorial Library Design. Part 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches

ChemInform, 1998-07, Vol.29 (27), p.no-no

1998

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ChemInform Abstract: Antitumor Agents. Part 183. Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids

ChemInform, 1998-11, Vol.29 (44), p.no-no

1998

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Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents

Bulletin of the Korean Chemical Society, 2011, Vol.32 (7), p.2397-2404

2011

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Scoring Protein Interaction Decoys using Exposed Residues (SPIDER): A Novel Multi-Body Interaction Scoring Function based on Frequent Geometric Patterns of Interfacial Residues

Proteins, structure, function, and bioinformatics, 2012-06, Vol.80 (9), p.2207-2217

2012

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QSAR Modeling of SARS-CoV M pro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2

Molecular informatics, 2021-01, Vol.40 (1), p.e2000113

2021

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QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2

Molecular informatics, 2021-01, Vol.40 (1), p.n/a

2021

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Advantage of 2D‐QSAR in the discovery of novel protein geranylgeranyltransferase inhibitor (GGTI) scaffolds

The FASEB journal, 2008-03, Vol.22 (S1)

2008

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ChemInform Abstract: Alarms about Structural Alerts

ChemInform, 2016-09, Vol.47 (40), p.no-no

2016

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Evaluation of the Relative Stability of Liganded vs. Ligand-Free Protein Conformations Using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) Method

Proteins, structure, function, and bioinformatics, 2004-09, Vol.56 (4), p.828-838

2004

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Quantitative structure−pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k‐nearest‐neighbor and partial least‐square analysis methodsThis paper was presented in part at the Annual Meeting of the American Association of Pharmaceutical Scientists in Toronto in 2003

Journal of pharmaceutical sciences, 2004-10, Vol.93 (10), p.2535-2544

2004

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ChemInform Abstract: Integrated Chemo- and Bioinformatics Approaches to Virtual Screening

ChemInform, 2009-03, Vol.40 (10), p.no-no

Tropsha, Alexander

2009

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Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing κ-nearest-neighbor and partial least-square analysis methods

Journal of pharmaceutical sciences, 2004, Vol.93 (10), p.2535-2544

2004

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Thermoplastic polyheterocycles. II: Polyalkylene-imides

Polymer engineering and science, 1994-02, Vol.34 (4), p.305-307

1994

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Thermoplastic polyheterocycles. I: Polyalkylene-benzoxazoles

Polymer engineering and science, 1994-02, Vol.34 (4), p.301-304

1994

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ChemInform Abstract: Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F

ChemInform, 2008-08, Vol.39 (33), p.no-no

2008

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Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis

ChemInform, 2002-10, Vol.33 (39), p.222-222

2002

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ChemInform Abstract: Novel Chirality Descriptors Derived from Molecular Topology

ChemInform, 2001-05, Vol.32 (20), p.no-no

2001

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Combinatorial QSAR Modeling of P-Glycoprotein Substrates

ChemInform, 2006-08, Vol.37 (31), p.no-no

2006

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ChemInform Abstract: Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis

ChemInform, 2008-07, Vol.39 (29), p.no-no

2008

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ChemInform Abstract: Automated Pharmacophore Identification for Large Chemical Data Sets

ChemInform, 1999-11, Vol.30 (48), p.no-no

1999

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ChemInform Abstract: Rational Combinatorial Library Design. Part 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining

ChemInform, 1999-10, Vol.30 (40), p.no-no

1999

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Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

Making sense from antisense: A review of experimental data and developing ideas on sense-antisense peptide recognition

ChemInform Abstract: Rational Combinatorial Library Design. Part 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries

ChemInform Abstract: Rational Combinatorial Library Design. Part 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches

ChemInform Abstract: Antitumor Agents. Part 183. Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids

Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents

Scoring Protein Interaction Decoys using Exposed Residues (SPIDER): A Novel Multi-Body Interaction Scoring Function based on Frequent Geometric Patterns of Interfacial Residues

QSAR Modeling of SARS-CoV M pro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS-CoV-2

QSAR Modeling of SARS‐CoV Mpro Inhibitors Identifies Sufugolix, Cenicriviroc, Proglumetacin, and other Drugs as Candidates for Repurposing against SARS‐CoV‐2

Advantage of 2D‐QSAR in the discovery of novel protein geranylgeranyltransferase inhibitor (GGTI) scaffolds

ChemInform Abstract: Alarms about Structural Alerts

Evaluation of the Relative Stability of Liganded vs. Ligand-Free Protein Conformations Using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) Method

ChemInform Abstract: Integrated Chemo- and Bioinformatics Approaches to Virtual Screening

Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing κ-nearest-neighbor and partial least-square analysis methods

Thermoplastic polyheterocycles. II: Polyalkylene-imides

Thermoplastic polyheterocycles. I: Polyalkylene-benzoxazoles

ChemInform Abstract: Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F

Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis

ChemInform Abstract: Novel Chirality Descriptors Derived from Molecular Topology

Combinatorial QSAR Modeling of P-Glycoprotein Substrates

ChemInform Abstract: Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis

ChemInform Abstract: Automated Pharmacophore Identification for Large Chemical Data Sets

ChemInform Abstract: Rational Combinatorial Library Design. Part 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining

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