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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.477-491

2009

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Design, synthesis, and biological evaluation of 4-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives as potent antitubercular agents

Bioorganic & medicinal chemistry letters, 2010-11, Vol.20 (21), p.6175-6178

2010

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Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Journal of chemical information and modeling, 2008-01, Vol.48 (1), p.109-118

2008

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Design, synthesis and biological evaluation of novel stilbene-based antitumor agents

Bioorganic & medicinal chemistry, 2009-01, Vol.17 (2), p.512-522

2009

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Aromatic amide derivatives of 5,6-dimethoxy-2,3-dihydro-1H -inden ( -1 -yl )acetic acid as anti-inflammatory agents free of ulcerogenic liability

Bioorganic & medicinal chemistry letters, 2007-12, Vol.17 (24), p.6790-6796

2007

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Versatile synthesis of new cytotoxic agents structurally related to hemiasterlins

Bioorganic & medicinal chemistry letters, 2010-06, Vol.20 (11), p.3431-3435

2010

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The identification of potent, selective and CNS penetrant furan-based inhibitors of B-Raf kinase

Bioorganic & medicinal chemistry, 2008-08, Vol.18 (15), p.4373-4376

2008

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Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures

Journal of chemical information and modeling, 2023-03, Vol.63 (6), p.1668-1674

2023

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Exploiting the HSP60/10 chaperonin system as a chemotherapeutic target for colorectal cancer

Bioorganic & medicinal chemistry, 2021-06, Vol.40, p.116129-116129, Article 116129

2021

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Bis-aryl-α,β-unsaturated ketone (ABK) chaperonin inhibitors exhibit selective cytotoxicity to colorectal cancer cells that correlates with levels of aberrant HSP60 in the cytosol

Bioorganic & medicinal chemistry, 2022-12, Vol.75, p.117072, Article 117072

2022

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AmberTools

Journal of chemical information and modeling, 2023-10, Vol.63 (20), p.6183-6191

2023

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HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules

Bioorganic & medicinal chemistry letters, 2019-05, Vol.29 (9), p.1106-1112

2019

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Analogs of nitrofuran antibiotics are potent GroEL/ES inhibitor pro-drugs

Bioorganic & medicinal chemistry, 2020-11, Vol.28 (22), p.115710-115710, Article 115710

2020

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Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson–Boltzmann Equation

Journal of chemical information and modeling, 2015-10, Vol.55 (10), p.2187-2199

2015

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Structure–activity relationship study of beta-carboline derivatives as haspin kinase inhibitors

Bioorganic & medicinal chemistry letters, 2012-03, Vol.22 (5), p.2015-2019

2012

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TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Journal of chemical information and modeling, 2022-02, Vol.62 (4), p.785-800

2022

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Dual-targeting GroEL/ES chaperonin and protein tyrosine phosphatase B (PtpB) inhibitors: A polypharmacology strategy for treating Mycobacterium tuberculosis infections

Bioorganic & medicinal chemistry letters, 2019-07, Vol.29 (13), p.1665-1672

2019

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Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4195-4208

2019

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Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors

Bioorganic & medicinal chemistry letters, 2018-02, Vol.28 (4), p.577-583

2018

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Identification of a novel class of quinoline–oxadiazole hybrids as anti-tuberculosis agents

Bioorganic & medicinal chemistry letters, 2016-01, Vol.26 (2), p.645-649

2016

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Identification of Novel Gene Targets and Putative Regulators of Arsenic-Associated DNA Methylation in Human Urothelial Cells and Bladder Cancer

Chemical research in toxicology, 2015-06, Vol.28 (6), p.1144-1155

2015

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Design, synthesis and antimycobacterial activity of cinnamide derivatives: A molecular hybridization approach

Bioorganic & medicinal chemistry letters, 2011-04, Vol.21 (7), p.1997-1999

2011

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Quinazolinethiones and quinazolinediones, novel inhibitors of inosine monophosphate dehydrogenase: synthesis and initial structure–activity relationships

Bioorganic & medicinal chemistry letters, 2005-02, Vol.15 (3), p.751-754

2005

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Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution

Bioorganic & medicinal chemistry letters, 2010-11, Vol.20 (22), p.6483-6488

2010

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Adenosine analogue inhibitors of S-adenosylhomocysteine hydrolase

Bioorganic & medicinal chemistry letters, 2014-06, Vol.24 (12), p.2737-2740

2014

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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

Design, synthesis, and biological evaluation of 4-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives as potent antitubercular agents

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

Design, synthesis and biological evaluation of novel stilbene-based antitumor agents

Aromatic amide derivatives of 5,6-dimethoxy-2,3-dihydro-1H -inden ( -1 -yl )acetic acid as anti-inflammatory agents free of ulcerogenic liability

Versatile synthesis of new cytotoxic agents structurally related to hemiasterlins

The identification of potent, selective and CNS penetrant furan-based inhibitors of B-Raf kinase

Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures

Exploiting the HSP60/10 chaperonin system as a chemotherapeutic target for colorectal cancer

Bis-aryl-α,β-unsaturated ketone (ABK) chaperonin inhibitors exhibit selective cytotoxicity to colorectal cancer cells that correlates with levels of aberrant HSP60 in the cytosol

AmberTools

HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules

Analogs of nitrofuran antibiotics are potent GroEL/ES inhibitor pro-drugs

Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson–Boltzmann Equation

Structure–activity relationship study of beta-carboline derivatives as haspin kinase inhibitors

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Dual-targeting GroEL/ES chaperonin and protein tyrosine phosphatase B (PtpB) inhibitors: A polypharmacology strategy for treating Mycobacterium tuberculosis infections

Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations

Activation loop targeting strategy for design of receptor-interacting protein kinase 2 (RIPK2) inhibitors

Identification of a novel class of quinoline–oxadiazole hybrids as anti-tuberculosis agents

Identification of Novel Gene Targets and Putative Regulators of Arsenic-Associated DNA Methylation in Human Urothelial Cells and Bladder Cancer

Design, synthesis and antimycobacterial activity of cinnamide derivatives: A molecular hybridization approach

Quinazolinethiones and quinazolinediones, novel inhibitors of inosine monophosphate dehydrogenase: synthesis and initial structure–activity relationships

Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution

Adenosine analogue inhibitors of S-adenosylhomocysteine hydrolase

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