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ePharmer: An integrated and graphical software for pharmacophore‐based virtual screening

Journal of computational chemistry, 2021-11, Vol.42 (30), p.2181-2195

2021

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Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors

Journal of cellular biochemistry, 2022-08, Vol.123 (8), p.1366-1380

2022

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In Silico Approaches in Drug Design

Santos-Filho, Osvaldo

2022

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Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches

Molecular diversity, 2024-04

2024

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Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Journal of cellular biochemistry, 2019-09, Vol.120 (9), p.14531-14543

2019

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Drug Design by Pharmacophore and Virtual Screening Approach

Pharmaceuticals (Basel, Switzerland), 2022-05, Vol.15 (5), p.646

2022

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Evaluating the stability of pharmacophore features using molecular dynamics simulations

Biochemical and biophysical research communications, 2016-02, Vol.470 (3), p.685-689

2016

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Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors

Journal of molecular modeling, 2020-05, Vol.26 (6), p.160, Article 160

2020

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Identification of PfENR inhibitors: A hybrid structure‐based approach in conjunction with molecular dynamics simulations

Journal of cellular biochemistry, 2018-11, Vol.119 (10), p.8490-8500

2018

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Identification of new small molecules as dual FoxM1 and Hsp70 inhibitors using computational methods

Research in pharmaceutical sciences, 2022-11, Vol.17 (6), p.635-656

2022

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Structure‐based pharmacophore models to probe anticancer activity of inhibitors of protein kinase B‐beta (PKB β)

Chemical biology & drug design, 2019-03, Vol.93 (3), p.325-336

2019

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First universal pharmacophore model for hERG1 K+ channel activators: acthER

Journal of molecular graphics & modelling, 2017-06, Vol.74, p.153-170

2017

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Identification of novel potent human testis-specific and bromodomain-containing protein (BRDT) inhibitors using crystal structure-based virtual screening

International journal of molecular medicine, 2016-07, Vol.38 (1), p.39-44

2016

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Multi-conformation dynamic pharmacophore modeling of the peroxisome proliferator-activated receptor γ for the discovery of novel agonists

Journal of molecular graphics & modelling, 2013-11, Vol.46, p.1-9

2013

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Molecular Modeling in Drug Design

2019

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Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study

Frontiers in pharmacology, 2024-01, Vol.14, p.1340724-1340724

2024

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POTENTIAL ACTIVITY OF KAEMPFEROL AS ANTI-PARKINSON’S; MOLECULAR DOCKING AND PHARMACOPHORE MODELLING STUDY

International journal of applied pharmaceutics, 2023-05, p.43-48

2023

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Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

Advanced drug delivery reviews, 2015-06, Vol.86, p.17-26

2015

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Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.9833-9847

2022

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Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach

Journal of molecular graphics & modelling, 2024-05, Vol.130, p.108789-108789, Article 108789

2024

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Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Molecules (Basel, Switzerland), 2018-11, Vol.23 (12), p.3094

2018

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Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation

Computational biology and chemistry, 2024-06, Vol.110, p.108073-108073, Article 108073

2024

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Computational investigation of novel farnesyltransferase inhibitors using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulation studies: A new insight into cancer treatment

Journal of molecular structure, 2021-10, Vol.1241, p.130667, Article 130667

2021

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Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches

Journal of biomolecular structure & dynamics, 2021-09, Vol.39 (15), p.5638-5656

2021

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Pharmacophore based virtual screening for identification of effective inhibitors to combat HPV 16 E6 driven cervical cancer

European journal of pharmacology, 2023-10, Vol.957, p.175961-175961, Article 175961

2023

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ePharmer: An integrated and graphical software for pharmacophore‐based virtual screening

Structure‐based pharmacophore modeling, virtual screening approaches to identifying the potent hepatitis C viral protease and polymerase novel inhibitors

In Silico Approaches in Drug Design

Fragment-based discovery of new potential DNMT1 inhibitors integrating multiple pharmacophore modeling, 3D-QSAR, virtual screening, molecular docking, ADME, and molecular dynamics simulation approaches

Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Drug Design by Pharmacophore and Virtual Screening Approach

Evaluating the stability of pharmacophore features using molecular dynamics simulations

Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors

Identification of PfENR inhibitors: A hybrid structure‐based approach in conjunction with molecular dynamics simulations

Identification of new small molecules as dual FoxM1 and Hsp70 inhibitors using computational methods

Structure‐based pharmacophore models to probe anticancer activity of inhibitors of protein kinase B‐beta (PKB β)

First universal pharmacophore model for hERG1 K+ channel activators: acthER

Identification of novel potent human testis-specific and bromodomain-containing protein (BRDT) inhibitors using crystal structure-based virtual screening

Multi-conformation dynamic pharmacophore modeling of the peroxisome proliferator-activated receptor γ for the discovery of novel agonists

Molecular Modeling in Drug Design

Corrigendum: Navigating bioactivity space in anti-tubercular drug discovery through the deployment of advanced machine learning models and cheminformatics tools: a molecular modeling based retrospective study

POTENTIAL ACTIVITY OF KAEMPFEROL AS ANTI-PARKINSON’S; MOLECULAR DOCKING AND PHARMACOPHORE MODELLING STUDY

Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies

Computational insights into allosteric inhibition of focal adhesion kinase: A combined pharmacophore modeling and molecular dynamics approach

Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation

Computational investigation of novel farnesyltransferase inhibitors using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking and molecular dynamics simulation studies: A new insight into cancer treatment

Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches

Pharmacophore based virtual screening for identification of effective inhibitors to combat HPV 16 E6 driven cervical cancer

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