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Free access

Research article

First published 2016-10

Pharmacophore Models Derived from Molecular Dynamics Simulations of Protein-Ligand Complexes: A Case Study

Marcus Wieder, Ugo Perricone, Thomas Seidel [...]

Natural Product Communications

Open access

Research article

First published 2026

Combating Drug Resistance in Mycobacterium Tuberculosis : A Combinatorial in Silico and Experimental Modeling Approach Toward Novel ATP Synthase Inhibitor Discovery

Haidy H. El-Zoheiry, Ratul Bhowmik, Ajay Manaithiya [...]

Bioinformatics and Biology Insights

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Research article

First published 2011-3

On the Integration of Pharmacophore Model and Molecular Docking Method

G. Dong, X.J. Deng, J.H. Xiao

Journal of Algorithms & Computational Technology

Retricted access

Research article

First published 2005-10

Drug Discovery in the Kinase Inhibitory Field Using the Nested Chemical Library™ Technology

György Kéri, Zsolt Székelyhidi, Péter Bánhegyi [...]

ASSAY and Drug Development Technologies

Free access

Research article

First published 2011-10

In Silico–Based Structural Analysis of Arylthiophene Derivatives for FTase Inhibitory Activity,hERG,and Other Toxic Effects

N. S. Hari Narayana Moorthy, Sergio F. Sousa, Maria J. Ramos [...]

Journal of Biomolecular Screening

Open access

Research article

First published 2024-01

Proposal of pharmacophore model for HIV reverse transcriptase inhibitors: Combined mutational effect analysis,molecular dynamics,molecular docking and pharmacophore modeling study

Azzeddine Annan, Noureddine Raiss, Sanae Lemrabet [...]

International Journal of Immunopathology and Pharmacology

Open access

Research article

First published 2022-12

Pharmacophore-Based Virtual Screening of Potential SARS-CoV-2 Main Protease Inhibitors from Library of Natural Products

Jing Wang, Yu Jiang, Yingnan Wu [...]

Natural Product Communications

Open access

Research article

First published 2023

Selective Non-toxics Inhibitors Targeting DHFR for Tuberculosis and Cancer Therapy: Pharmacophore Generation and Molecular Dynamics Simulation

Ghyzlane EL Haddoumi, Mariam Mansouri, Houda Bendani [...]

Bioinformatics and Biology Insights

Open access

Research article

First published 2024

Machine Learning-Based Approach to Identify Inhibitors of Sterol-14-Alpha Demethylase: A Study on Chagas Disease

Jamiyu A Saliu

Bioinformatics and Biology Insights

Open access

Research article

First published 2016

Molecular Shape Analysis-Guided Virtual Screening Platform for Adenosine Kinase Inhibitors

Savita Bhutoria, Ballari Das, Nanda Ghoshal

Bioinformatics and Biology Insights

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