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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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Novel molecular hybrids of cinnamic acids and guanylhydrazones as potential antitubercular agents

Bioorganic & medicinal chemistry letters, 2010-03, Vol.20 (5), p.1623-1625

2010

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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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Fit-for-purpose method development and validation for successful biomarker measurement

Pharmaceutical research, 2006-02, Vol.23 (2), p.312-328

2006

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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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Nanocapsule-mediated cytosolic siRNA delivery for anti-inflammatory treatment

Journal of controlled release, 2018-08, Vol.283, p.235-240

2018

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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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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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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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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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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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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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A New Vision for the Eye: Unmet Ocular Drug Delivery Needs

Pharmaceutical research, 2015-09, Vol.32 (9), p.2814-2823

2015

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Transepithelial transport of PEGylated anionic poly(amidoamine) dendrimers: Implications for oral drug delivery

Journal of controlled release, 2009-08, Vol.138 (1), p.78-85

2009

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

Novel molecular hybrids of cinnamic acids and guanylhydrazones as potential antitubercular agents

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

Fit-for-purpose method development and validation for successful biomarker measurement

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

Nanocapsule-mediated cytosolic siRNA delivery for anti-inflammatory treatment

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

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

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

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

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

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

A New Vision for the Eye: Unmet Ocular Drug Delivery Needs

Transepithelial transport of PEGylated anionic poly(amidoamine) dendrimers: Implications for oral drug delivery

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