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Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition

Journal of biomolecular structure & dynamics, 2019-04, Vol.37 (6), p.1582-1596

2019

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Thienopyrimidines as b3-adrenoceptor agonists: Hit-to-lead optimization

Bioorganic & medicinal chemistry letters, 2010-10, Vol.20 (20), p.6108-6115

2010

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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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Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

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

2018

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Abstract 1553 Identification of a SARS-CoV-2 Mpro inhibitor from large chemical libraries using a consensus pharmacophore

The Journal of biological chemistry, 2024-03, Vol.300 (3), p.106085, Article 106085

2024

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Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation

Pharmaceuticals (Basel, Switzerland), 2022-09, Vol.15 (9), p.1122

2022

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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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Energetically significant unconventional O H⋯π contacts involving discrete guest (H2O)8 clusters in a fumarato bridged polymeric supramolecular host of Ni(II) phenanthroline: Antiproliferative evaluation and theoretical studies

Polyhedron, 2020-01, Vol.176, p.114266, Article 114266

2020

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Designing multi-targeted agents: An emerging anticancer drug discovery paradigm

European journal of medicinal chemistry, 2017-08, Vol.136, p.195-211

2017

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Principles and current strategies targeting metallo‐β‐lactamase mediated antibacterial resistance

Medicinal research reviews, 2020-09, Vol.40 (5), p.1558-1592

2020

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Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol

Journal of molecular structure, 2021-11, Vol.1244, p.130961-130961, Article 130961

2021

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System x c ‐ cystine/glutamate antiporter: an update on molecular pharmacology and roles within the CNS

British journal of pharmacology, 2012-01, Vol.165 (1), p.20-34

2012

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Synthesis and biological evaluation of 4,7,9-trisubstituted benzoxazepines as antileishmanial agents

Bioorganic & medicinal chemistry letters, 2024-10, p.130003, Article 130003

2024

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Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

Journal of molecular graphics & modelling, 2023-06, Vol.121, p.108429-108429, Article 108429

2023

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3D‐QSAR pharmacophore modeling, virtual screening, molecular docking, MD simulations, in vitro and in vivo studies to identify potential anti‐hyperplasia drugs

Biotechnology journal, 2024-02, Vol.19 (2), p.e2300437-n/a

2024

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Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development

Journal of molecular graphics & modelling, 2022-03, Vol.111, p.108107-108107, Article 108107

2022

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Structure-based pharmacophore modeling 2. Developing a novel framework for structure-based pharmacophore model generation and selection

Journal of molecular graphics & modelling, 2023-07, Vol.122, p.108488-108488, Article 108488

2023

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Comparing molecular dynamics-derived pharmacophore models with docking: A study on CDK-2 inhibitors

Chemical Data Collections, 2020-08, Vol.28, p.100485, Article 100485

2020

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Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool

Journal of molecular graphics & modelling, 2022-09, Vol.115, p.108228-108228, Article 108228

2022

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Novel hybrid virtual screening protocol based on pharmacophore and molecular docking for discovery of GSK‐3β inhibitors

Chemical biology & drug design, 2023-02, Vol.101 (2), p.326-339

2023

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Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments

Journal of molecular structure, 2021-12, Vol.1246, p.131139, Article 131139

2021

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Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective

Current drug targets, 2019-01, Vol.20 (5), p.501-521

2019

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Development of receptor-based protein kinase Cβ (PKCβ) pharmacophore model for the search of inhibitors with potential activity against acute respiratory distress syndrome (ARDS)

Biopolimery i kletka, 2022-03, Vol.37 (6), p.469-474

2022

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Docking analysis for identification of lead compound and 3d pharmacophore generation against gsk-3β involved in bipolar disorder

Pakistan journal of pharmaceutical sciences, 2020-11, Vol.33 (6), p.2547

2020

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Predicting molecular interactions in silico: I. A guide to pharmacophore identification and its applications to drug design

Current medicinal chemistry, 2004-01, Vol.11 (1), p.71-90

2004

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Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition

Thienopyrimidines as b3-adrenoceptor agonists: Hit-to-lead optimization

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

Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Abstract 1553 Identification of a SARS-CoV-2 Mpro inhibitor from large chemical libraries using a consensus pharmacophore

Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation

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

Energetically significant unconventional O H⋯π contacts involving discrete guest (H2O)8 clusters in a fumarato bridged polymeric supramolecular host of Ni(II) phenanthroline: Antiproliferative evaluation and theoretical studies

Designing multi-targeted agents: An emerging anticancer drug discovery paradigm

Principles and current strategies targeting metallo‐β‐lactamase mediated antibacterial resistance

Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol

System x c ‐ cystine/glutamate antiporter: an update on molecular pharmacology and roles within the CNS

Synthesis and biological evaluation of 4,7,9-trisubstituted benzoxazepines as antileishmanial agents

Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

3D‐QSAR pharmacophore modeling, virtual screening, molecular docking, MD simulations, in vitro and in vivo studies to identify potential anti‐hyperplasia drugs

Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development

Structure-based pharmacophore modeling 2. Developing a novel framework for structure-based pharmacophore model generation and selection

Comparing molecular dynamics-derived pharmacophore models with docking: A study on CDK-2 inhibitors

Mapping of Protein Binding Sites using clustering algorithms - Development of a pharmacophore based drug discovery tool

Novel hybrid virtual screening protocol based on pharmacophore and molecular docking for discovery of GSK‐3β inhibitors

Structural inspection for novel Pd(II), VO(II), Zn(II) and Cr(III)- azomethine metal chelates: DNA interaction, biological screening and theoretical treatments

Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective

Development of receptor-based protein kinase Cβ (PKCβ) pharmacophore model for the search of inhibitors with potential activity against acute respiratory distress syndrome (ARDS)

Docking analysis for identification of lead compound and 3d pharmacophore generation against gsk-3β involved in bipolar disorder

Predicting molecular interactions in silico: I. A guide to pharmacophore identification and its applications to drug design

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