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Integrating Multiple Receptor Conformation Docking and Multi Dimensional QSAR for Enhancing Accuracy of Binding Affinity Prediction

Current computer-aided drug design, 2017-06, Vol.13 (2), p.127-142

2017

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A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3

Structural chemistry, 2022-12, Vol.33 (6), p.2003-2021

2022

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Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120

Journal of computer-aided molecular design, 2020, Vol.34 (1), p.39-54

2020

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Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening

Structural chemistry, 2021-10, Vol.32 (5), p.2035-2050

2021

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Computational studies on N-phenyl pyrrole derivatives as MmpL3 inhibitors in Mycobacterium tuberculosis

Computational biology and chemistry, 2019-02, Vol.78, p.81-94

2019

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Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking

Structural chemistry, 2022-08, Vol.33 (4), p.1223-1239

2022

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Computational Analysis of Epidermal Growth Factor Receptor Mutations Predicts Differential Drug Sensitivity Profiles toward Kinase Inhibitors

Journal of thoracic oncology, 2018-05, Vol.13 (5), p.721-726

2018

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Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors

Bioorganic & medicinal chemistry, 2013-08, Vol.21 (15), p.4591-4599

2013

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Homology modelling and virtual screening to explore potent inhibitors for MAP2K3 protein

Structural chemistry, 2021-06, Vol.32 (3), p.1039-1051

2021

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Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors

Journal of biomolecular structure & dynamics, 2018-01, Vol.36 (2), p.486-503

2018

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Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase

Journal of molecular modeling, 2010-06, Vol.16 (6), p.1169-1178

2010

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Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein

Computational biology and chemistry, 2017-06, Vol.68, p.43-55

2017

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Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations

Journal of receptors and signal transduction, 2017-09, Vol.37 (5), p.453-469

2017

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Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors

Computational biology and chemistry, 2016-10, Vol.64, p.33-46

2016

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Structural insights of Staphylococcus aureus FtsZ inhibitors through molecular docking, 3D-QSAR and molecular dynamics simulations

Journal of receptors and signal transduction, 2018-01, Vol.38 (1), p.61-70

2018

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Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors

Journal of chemical sciences (Bangalore, India), 2016-07, Vol.128 (7), p.1163-1173

2016

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Rational design of methicillin resistance staphylococcus aureus inhibitors through 3D-QSAR, molecular docking and molecular dynamics simulations

Computational biology and chemistry, 2018-04, Vol.73, p.95-104

2018

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Synthesis, biological evaluation and molecular docking studies of novel 1,2,3-triazole tethered chalcone hybrids as potential anticancer agents

Journal of molecular structure, 2020-10, Vol.1217, p.128356, Article 128356

2020

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Molecular docking, 3D-QSAR, molecular dynamics, synthesis and anticancer activity of tyrosine kinase 2 (TYK 2) inhibitors

Journal of receptors and signal transduction, 2018-11, Vol.38 (5-6), p.462-474

2018

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Synthesis, Antifungal Ergosterol Inhibition, Antibiofilm Activities, and Molecular Docking on β‑Tubulin and Sterol 14-Alpha Demethylase along with DFT-Based Quantum Mechanical Calculation of Pyrazole Containing Fused Pyridine–Pyrimidine Derivatives

ACS omega, 2023-10, Vol.8 (41), p.37781-37797

2023

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Molecular docking and MM/GBSA integrated protocol for designing small molecule inhibitors against HIV-1 gp41

Medicinal chemistry research, 2015-02, Vol.24 (2), p.829-841

2015

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Equilibrium, DNA binding, docking, and antimicrobial studies of Ni(II) and Cu(II) chelates with 1‐(4′‐nitrobenzoyl)‐3‐thiosemicarbazide

Applied organometallic chemistry, 2022-12, Vol.36 (12), p.n/a

2022

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Identification of potential Aurora kinase-C protein inhibitors: an amalgamation of energy minimization, virtual screening, prime MMGBSA and AutoDock

Journal of biomolecular structure & dynamics, 2020-05, Vol.38 (8), p.2314-2325

2020

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Computational analysis of ABL kinase mutations allows predicting drug sensitivity against selective kinase inhibitors

Tumor biology, 2017-05, Vol.39 (5), p.1010428317701643-1010428317701643

2017

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Discovery and design of new PI3K inhibitors through pharmacophore-based virtual screening, molecular docking, and binding free energy analysis

Structural chemistry, 2018-12, Vol.29 (6), p.1753-1766

2018

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Integrating Multiple Receptor Conformation Docking and Multi Dimensional QSAR for Enhancing Accuracy of Binding Affinity Prediction

A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3

Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120

Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening

Computational studies on N-phenyl pyrrole derivatives as MmpL3 inhibitors in Mycobacterium tuberculosis

Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking

Computational Analysis of Epidermal Growth Factor Receptor Mutations Predicts Differential Drug Sensitivity Profiles toward Kinase Inhibitors

Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors

Homology modelling and virtual screening to explore potent inhibitors for MAP2K3 protein

Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors

Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase

Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein

Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations

Molecular docking, 3D QSAR and dynamics simulation studies of imidazo-pyrrolopyridines as janus kinase 1 (JAK 1) inhibitors

Structural insights of Staphylococcus aureus FtsZ inhibitors through molecular docking, 3D-QSAR and molecular dynamics simulations

Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors

Rational design of methicillin resistance staphylococcus aureus inhibitors through 3D-QSAR, molecular docking and molecular dynamics simulations

Synthesis, biological evaluation and molecular docking studies of novel 1,2,3-triazole tethered chalcone hybrids as potential anticancer agents

Molecular docking, 3D-QSAR, molecular dynamics, synthesis and anticancer activity of tyrosine kinase 2 (TYK 2) inhibitors

Synthesis, Antifungal Ergosterol Inhibition, Antibiofilm Activities, and Molecular Docking on β‑Tubulin and Sterol 14-Alpha Demethylase along with DFT-Based Quantum Mechanical Calculation of Pyrazole Containing Fused Pyridine–Pyrimidine Derivatives

Molecular docking and MM/GBSA integrated protocol for designing small molecule inhibitors against HIV-1 gp41

Equilibrium, DNA binding, docking, and antimicrobial studies of Ni(II) and Cu(II) chelates with 1‐(4′‐nitrobenzoyl)‐3‐thiosemicarbazide

Identification of potential Aurora kinase-C protein inhibitors: an amalgamation of energy minimization, virtual screening, prime MMGBSA and AutoDock

Computational analysis of ABL kinase mutations allows predicting drug sensitivity against selective kinase inhibitors

Discovery and design of new PI3K inhibitors through pharmacophore-based virtual screening, molecular docking, and binding free energy analysis

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