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Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule

Journal of chemical information and modeling, 2022-07, Vol.62 (14), p.3275-3280

2022

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BioChemUDM: a unified data model for compounds and assays

Pure and applied chemistry, 2022-06, Vol.94 (6), p.737-744

2022

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Absolute configuration assignment of (+)‐fluralaner using vibrational circular dichroism

Chirality (New York, N.Y.), 2017-12, Vol.29 (12), p.854-864

2017

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Iterative Focused Screening with Biological Fingerprints Identifies Selective Asc‑1 Inhibitors Distinct from Traditional High Throughput Screening

ACS chemical biology, 2017-02, Vol.12 (2), p.519-527

2017

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Scoring of KDR kinase inhibitors: using interaction energy as a guide for ranking

Molecular diversity, 2006-08, Vol.10 (3), p.341-347

2006

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Synthesis of 1,19-Aza-1,19-desoxy-avermectin B1a: The First Avermectin Macrolactam

Journal of organic chemistry, 1998-04, Vol.63 (8), p.2591-2596

1998

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Binding model for nonpeptide antagonists of alpha(v)beta(3) integrin

Journal of medicinal chemistry, 2002-12, Vol.45 (26), p.5640

2002

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Binding Model for Nonpeptide Antagonists of α v β 3 Integrin

Journal of medicinal chemistry, 2002-12, Vol.45 (26), p.5640-5648

2002

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Structure-based design of HIV-1 protease inhibitors : replacement of two amides and a 10π-aromatic system by a fused bis-tetrahydrofuran

Journal of medicinal chemistry, 1994-08, Vol.37 (16), p.2506-2508

1994

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Effect of template secondary structure on the inhibition of HIV-1 reverse transcriptase by a pyridinone non-nucleoside inhibitor

Nucleic acids research, 1994-04, Vol.22 (8), p.1437-1443

1994

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Human Immunodeficiency Virus Type 1 Protease Inhibitors: Evaluation of Resistance Engendered by Amino Acid Substitutions in the Enzyme's Substrate Binding Site

Biochemistry (Easton), 1994-03, Vol.33 (8), p.2004-2010

1994

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Synthesis of 1,19-Aza-1,19-desoxy-avermectin B 1a : The First Avermectin Macrolactam

Journal of organic chemistry, 1998-04, Vol.63 (8), p.2591-2596

1998

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1-(((7,7-Dimethyl-2(S)-(2(S)-amino-4-(methylsulfonyl)butyramido)bicyclo[2.2.1]heptan-1(S)-yl)methyl)sulfonyl)-4-(2-methylphenyl)piperazine (L-368,899): An Orally Bioavailable, Non-Peptide Oxytocin Antagonist with Potential Utility for Managing Preterm Labor

Journal of medicinal chemistry, 1994-03, Vol.37 (5), p.565-571

1994

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[21] Qualitative study of drug resistance in retroviral protease using structural modeling and site-directed mutagenesis

Methods in Enzymology, 1994, Vol.241, p.385,IN17,393-392,IN19,394

1994

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Conformationally constrained o-tolylpiperazine camphorsulfonamide oxytocin antagonists. Structural modifications that provide high receptor affinity and suggest a bioactive conformation

Bioorganic & medicinal chemistry, 1994-09, Vol.2 (9), p.971-985

1994

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Carboxylic acid replacement structure-activity relationships in suosan type sweeteners. A sweet taste antagonist. 1

Journal of medicinal chemistry, 1992-05, Vol.35 (10), p.1747-1751

1992

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Chapter 2 - Chemical Space and the Difference Between Natural Products and Synthetics

Natural Product Chemistry for Drug Discovery, 2009, p.28-43

2009

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Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR

ChemInform, 2006-04, Vol.37 (17), p.no-no

2006

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Chemical Space and the Difference between Natural Products and Synthetics

Natural Product Chemistry for Drug Discovery, 2010, p.1-1

2010

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An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides

Theoretica Chimica Acta, 1987-03, Vol.71 (1), p.21-39

1987

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Synthesis of 1,19-Aza-1,19-desoxy-avermectin B(1a): The First Avermectin Macrolactam

Journal of organic chemistry, 1998-04, Vol.63 (8), p.2591-2596

1998

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Comparison of Topological, Shape, and Docking Methods in Virtual Screening

ChemInform, 2007-10, Vol.38 (40), p.no-no

2007

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Molecular Determinants of KCNQ1 Channel Block by a Benzodiazepine

Molecular pharmacology, 2003-07, Vol.64 (1), p.70-77

2003

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Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases

The Journal of biological chemistry, 1994-10, Vol.269 (42), p.26344-26348

1994

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Identification of metabotropic glutamate receptor antagonists using an automated high-throughput screening system

Analytical biochemistry, 2003-02, Vol.313 (2), p.246-254

2003

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Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule

BioChemUDM: a unified data model for compounds and assays

Absolute configuration assignment of (+)‐fluralaner using vibrational circular dichroism

Iterative Focused Screening with Biological Fingerprints Identifies Selective Asc‑1 Inhibitors Distinct from Traditional High Throughput Screening

Scoring of KDR kinase inhibitors: using interaction energy as a guide for ranking

Synthesis of 1,19-Aza-1,19-desoxy-avermectin B1a: The First Avermectin Macrolactam

Binding model for nonpeptide antagonists of alpha(v)beta(3) integrin

Binding Model for Nonpeptide Antagonists of α v β 3 Integrin

Structure-based design of HIV-1 protease inhibitors : replacement of two amides and a 10π-aromatic system by a fused bis-tetrahydrofuran

Effect of template secondary structure on the inhibition of HIV-1 reverse transcriptase by a pyridinone non-nucleoside inhibitor

Human Immunodeficiency Virus Type 1 Protease Inhibitors: Evaluation of Resistance Engendered by Amino Acid Substitutions in the Enzyme's Substrate Binding Site

Synthesis of 1,19-Aza-1,19-desoxy-avermectin B 1a : The First Avermectin Macrolactam

1-(((7,7-Dimethyl-2(S)-(2(S)-amino-4-(methylsulfonyl)butyramido)bicyclo[2.2.1]heptan-1(S)-yl)methyl)sulfonyl)-4-(2-methylphenyl)piperazine (L-368,899): An Orally Bioavailable, Non-Peptide Oxytocin Antagonist with Potential Utility for Managing Preterm Labor

[21] Qualitative study of drug resistance in retroviral protease using structural modeling and site-directed mutagenesis

Conformationally constrained o-tolylpiperazine camphorsulfonamide oxytocin antagonists. Structural modifications that provide high receptor affinity and suggest a bioactive conformation

Carboxylic acid replacement structure-activity relationships in suosan type sweeteners. A sweet taste antagonist. 1

Chapter 2 - Chemical Space and the Difference Between Natural Products and Synthetics

Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR

Chemical Space and the Difference between Natural Products and Synthetics

An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides

Synthesis of 1,19-Aza-1,19-desoxy-avermectin B(1a): The First Avermectin Macrolactam

Comparison of Topological, Shape, and Docking Methods in Virtual Screening

Molecular Determinants of KCNQ1 Channel Block by a Benzodiazepine

Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases

Identification of metabotropic glutamate receptor antagonists using an automated high-throughput screening system

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