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Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes

Journal of medicinal chemistry, 2005-07, Vol.48 (14), p.4558-4575

2005

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The role of quantum mechanics in structure-based drug design

Drug discovery today, 2007-09, Vol.12 (17), p.725-731

2007

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Blind docking of pharmaceutically relevant compounds using RosettaLigand

Protein science, 2009-09, Vol.18 (9), p.1998-2002

2009

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A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding

Journal of the American Chemical Society, 2004-02, Vol.126 (4), p.1020-1021

2004

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A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2599

2017

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Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase

Proceedings of the National Academy of Sciences - PNAS, 2017-05, Vol.114 (22), p.E4492-E4500

2017

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Abstract C62: Identification of GSK2126458, a highly potent inhibitor of phosphoinositide 3-kinase (PI3K) and the mammalian target of rapamycin (mTOR)

Molecular cancer therapeutics, 2009-12, Vol.8 (12_Supplement), p.C62-C62

2009

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Structure-guided design of antibacterials that allosterically inhibit DNA gyrase

Bioorganic & medicinal chemistry letters, 2019-06, Vol.29 (11), p.1407-1412

2019

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Discovery of a First-in-Class Gut-Restricted RET Kinase Inhibitor as a Clinical Candidate for the Treatment of IBS

ACS medicinal chemistry letters, 2018-07, Vol.9 (7), p.623-628

2018

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Discovery of a Potent Class of PI3Kα Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT)

ACS medicinal chemistry letters, 2015-05, Vol.6 (5), p.531-536

2015

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Synthesis and structure–activity relationships of 1,2,4-triazolo[1,5-a]pyrimidin-7(3H)-ones as novel series of potent β isoform selective phosphatidylinositol 3-kinase inhibitors

Bioorganic & medicinal chemistry letters, 2012-05, Vol.22 (9), p.3198-3202

2012

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Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors

ACS medicinal chemistry letters, 2016-03, Vol.7 (3), p.217-222

2016

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Synthesis and structure–activity relationships of imidazo[1,2-a]pyrimidin-5(1H)-ones as a novel series of beta isoform selective phosphatidylinositol 3-kinase inhibitors

Bioorganic & medicinal chemistry letters, 2012-03, Vol.22 (6), p.2230-2234

2012

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Rational Design, Synthesis, and SAR of a Novel Thiazolopyrimidinone Series of Selective PI3K-beta Inhibitors

ACS medicinal chemistry letters, 2012-07, Vol.3 (7), p.524-529

2012

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Pose Scoring by NMR

Journal of the American Chemical Society, 2004-09, Vol.126 (37), p.11430-11431

2004

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[3a,4]-Dihydropyrazolo[1,5a]pyrimidines: Novel, Potent, and Selective Phosphatidylinositol-3-kinase β Inhibitors

ACS medicinal chemistry letters, 2013-02, Vol.4 (2), p.230-234

2013

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Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction

Journal of the American Chemical Society, 2005-05, Vol.127 (18), p.6583-6594

2005

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Prediction of amino acid sequence from structure

Protein science, 2000-06, Vol.9 (6), p.1106-1119

2000

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Chapter 9 Calculating Binding Free Energy in Protein–Ligand Interaction

Annual Reports in Computational Chemistry, 2005, Vol.1, p.113-130

2005

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The role of quantum mechanics in structure-base drug design

Drug discovery today, 2007, Vol.12 (17-18), p.725-731

2007

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Taming the Firehose: Unsupervised Machine Learning for Syntactic Partitioning of Large Volumes of Automatically Generated Items to Assist Automated Test Assembly

Journal of Applied Testing Technology, 2020, Vol.21 (1), p.1

2020

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Computational studies of protein-ligand and protein-solvent interactions

Raha, Kaushik

2005

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Computational studies on hlpmt - a histonc like protein of mycobacterium tuberculosis

Raha, Kaushik

1998

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Large-Scale Validation of a Quantum Mechanics Based Scoring Function: Predicting the Binding Affinity and the Binding Mode of a Diverse Set of Protein−Ligand Complexes

The role of quantum mechanics in structure-based drug design

Blind docking of pharmaceutically relevant compounds using RosettaLigand

A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding

A Perspective on Water Site Prediction Methods for Structure Based Drug Design

Thiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase

Abstract C62: Identification of GSK2126458, a highly potent inhibitor of phosphoinositide 3-kinase (PI3K) and the mammalian target of rapamycin (mTOR)

Structure-guided design of antibacterials that allosterically inhibit DNA gyrase

Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin

Discovery of a First-in-Class Gut-Restricted RET Kinase Inhibitor as a Clinical Candidate for the Treatment of IBS

Discovery of a Potent Class of PI3Kα Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT)

Synthesis and structure–activity relationships of 1,2,4-triazolo[1,5-a]pyrimidin-7(3H)-ones as novel series of potent β isoform selective phosphatidylinositol 3-kinase inhibitors

Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors

Synthesis and structure–activity relationships of imidazo[1,2-a]pyrimidin-5(1H)-ones as a novel series of beta isoform selective phosphatidylinositol 3-kinase inhibitors

Rational Design, Synthesis, and SAR of a Novel Thiazolopyrimidinone Series of Selective PI3K-beta Inhibitors

Pose Scoring by NMR

[3a,4]-Dihydropyrazolo[1,5a]pyrimidines: Novel, Potent, and Selective Phosphatidylinositol-3-kinase β Inhibitors

Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction

Prediction of amino acid sequence from structure

Chapter 9 Calculating Binding Free Energy in Protein–Ligand Interaction

The role of quantum mechanics in structure-base drug design

Taming the Firehose: Unsupervised Machine Learning for Syntactic Partitioning of Large Volumes of Automatically Generated Items to Assist Automated Test Assembly

Computational studies of protein-ligand and protein-solvent interactions

Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin

Computational studies on hlpmt - a histonc like protein of mycobacterium tuberculosis

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