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Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta

Journal of chemical information and modeling, 2021-03, Vol.61 (3), p.1368-1382

2021

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Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

Journal of molecular modeling, 2012-01, Vol.18 (1), p.39-51

2012

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Computational insights into the inhibition of influenza viruses by rupestonic acid derivatives: pharmacophore modeling, 3D-QSAR, CoMFA and COMSIA studies

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (1), p.63-74

2015

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Exquisite ligand stereoselectivity of a Drosophila juvenile hormone receptor contrasts with its broad agonist repertoire

The Journal of biological chemistry, 2019-01, Vol.294 (2), p.410-423

2019

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Pharmacophore modeling, 3D-QSAR and DFT studies of IWR small-molecule inhibitors of Wnt response

Journal of receptors and signal transduction, 2013-10, Vol.33 (5), p.276-285

2013

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Mapping Allostery in the Two Domain Constructs of PDZ3 and SH3 with Artificial Domains

Biophysical journal, 2016-02, Vol.110 (3), p.52a-52a

2016

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MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

Journal of computer-aided molecular design, 2024-12, Vol.38 (1), p.24, Article 24

2024

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Sighting of tankyrase inhibitors by structure- and ligand-based screening and in vitro approach

Molecular bioSystems, 2014-01, Vol.10 (10), p.2699

2014

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Substituents at the C3′ and C3′N positions are critical for taxanes to overcome acquired resistance of cancer cells to paclitaxel

Toxicology and applied pharmacology, 2018-05, Vol.347, p.79-91

2018

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The identification of new substrates of human DHRS7 by molecular modeling and in vitro testing

International journal of biological macromolecules, 2017-12, Vol.105 (Pt 1), p.171-182

2017

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Pharmacophore filtering and 3D-QSAR in the discovery of new JAK2 inhibitors

Journal of molecular graphics & modelling, 2011-09, Vol.30, p.186-197

2011

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Artificial proteins as allosteric modulators of PDZ3 and SH3 in two-domain constructs: A computational characterization of novel chimeric proteins

Proteins, structure, function, and bioinformatics, 2016-10, Vol.84 (10), p.1358-1374

2016

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Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactions

Molecular bioSystems, 2014-02, Vol.10 (2), p.281-293

2014

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Sighting of tankyrase inhibitors by structure- and ligand-based screening and in vitro approachElectronic supplementary information (ESI) available. See DOI: 10.1039/c4mb00309h

2014-08

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Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3mb70305c

2013-12

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Understanding the evolutionary relationship of hemagglutinin protein from influenza viruses using phylogenetic and molecular modeling studies

Journal of biomolecular structure & dynamics, 2014-05, Vol.32 (5), p.816-830

2014

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In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies

Journal of molecular modeling, 2013, Vol.19 (1), p.407-419

2013

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Homology modeling, molecular dynamics, and molecular docking studies of Trichomonas vaginalis carbamate kinase

Medicinal chemistry research, 2012-08, Vol.21 (8), p.2105-2116

2012

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Substituents at the C3' and C3'N positions are critical for taxanes to overcome acquired resistance of cancer cells to paclitaxel

Toxicology and applied pharmacology, 2018-05, Vol.347, p.79

2018

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Pharmacophore modeling, 3D-QSAR, and molecular docking study on naphthyridine derivatives as inhibitors of 3-phosphoinositide-dependent protein kinase-1

Medicinal chemistry research, 2013-08, Vol.22 (8), p.3812-3822

2013

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Theoretical studies on benzimidazole derivatives as E. coli biotin carboxylase inhibitors

Medicinal chemistry research, 2012-09, Vol.21 (9), p.2169-2180

2012

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Binding mode analysis of anti-influenza drugs in H1N1 (2009) and H5N1 influenza A virus and designing of potential H1N1 inhibitors

International journal of computational biology and drug design, 2015, Vol.8 (1), p.1

2015

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Docking Studies of Adenosine Analogues with NS5 Methyltransferase of Yellow Fever Virus

Indian journal of microbiology, 2012-03, Vol.52 (1), p.28-34

2012

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In silico studies on marine actinomycetes as potential inhibitors for Glioblastoma multiforme

Bioinformation, 2011-04, Vol.6 (3), p.100-106

2011

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Rationalizing PROTAC-Mediated Ternary Complex Formation Using Rosetta

Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

Computational insights into the inhibition of influenza viruses by rupestonic acid derivatives: pharmacophore modeling, 3D-QSAR, CoMFA and COMSIA studies

Exquisite ligand stereoselectivity of a Drosophila juvenile hormone receptor contrasts with its broad agonist repertoire

Pharmacophore modeling, 3D-QSAR and DFT studies of IWR small-molecule inhibitors of Wnt response

Mapping Allostery in the Two Domain Constructs of PDZ3 and SH3 with Artificial Domains

MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics

Sighting of tankyrase inhibitors by structure- and ligand-based screening and in vitro approach

Substituents at the C3′ and C3′N positions are critical for taxanes to overcome acquired resistance of cancer cells to paclitaxel

The identification of new substrates of human DHRS7 by molecular modeling and in vitro testing

Pharmacophore filtering and 3D-QSAR in the discovery of new JAK2 inhibitors

Artificial proteins as allosteric modulators of PDZ3 and SH3 in two-domain constructs: A computational characterization of novel chimeric proteins

Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactions

Sighting of tankyrase inhibitors by structure- and ligand-based screening and in vitro approachElectronic supplementary information (ESI) available. See DOI: 10.1039/c4mb00309h

Molecular insights on TNKS1/TNKS2 and inhibitor-IWR1 interactionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c3mb70305c

Understanding the evolutionary relationship of hemagglutinin protein from influenza viruses using phylogenetic and molecular modeling studies

In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies

Homology modeling, molecular dynamics, and molecular docking studies of Trichomonas vaginalis carbamate kinase

Substituents at the C3' and C3'N positions are critical for taxanes to overcome acquired resistance of cancer cells to paclitaxel

Pharmacophore modeling, 3D-QSAR, and molecular docking study on naphthyridine derivatives as inhibitors of 3-phosphoinositide-dependent protein kinase-1

Theoretical studies on benzimidazole derivatives as E. coli biotin carboxylase inhibitors

Binding mode analysis of anti-influenza drugs in H1N1 (2009) and H5N1 influenza A virus and designing of potential H1N1 inhibitors

Docking Studies of Adenosine Analogues with NS5 Methyltransferase of Yellow Fever Virus

In silico studies on marine actinomycetes as potential inhibitors for Glioblastoma multiforme

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