Md A. Islam

Bellary Road, 560 065
Bengaluru, KA, India

Last Updated: 09/26/2026

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Found 50 publications

SilicoXplore: An integrated cloud platform coupling machine learning with physics-based modelling for end-to-end drug discovery, applied to the computational prioritisation of putative New Delhi metallo-β-lactamase-1 binders.

SilicoXplore: An integrated cloud platform coupling machine learning with physics-based modelling for end-to-end drug discovery, applied to the computational prioritisation of putative New Delhi metallo-β-lactamase-1 binders.

Journal: Journal of molecular graphics & modelling

Published: August 08, 2026

Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies.

Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies.

Journal: Molecular diversity

Published: May 16, 2026

Free energy perturbation and machine learning-assisted identification of novel molecules for the Mycobacterium tuberculosis KasA protein: a fragment-based drug design approach.

Free energy perturbation and machine learning-assisted identification of novel molecules for the Mycobacterium tuberculosis KasA protein: a fragment-based drug design approach.

Journal: Molecular diversity

Published: April 17, 2026

Free energy perturbation-assisted identification of checkpoint kinase 1 targeted small-molecule inhibitors for cancer therapy using AI- and physics-driven molecular design.

Free energy perturbation-assisted identification of checkpoint kinase 1 targeted small-molecule inhibitors for cancer therapy using AI- and physics-driven molecular design.

Journal: Computational biology and chemistry

Published: April 06, 2026

Applying artificial intelligence and machine learning framework for de novo design of pyrazole-based VEGFR-2 inhibitors.

Applying artificial intelligence and machine learning framework for de novo design of pyrazole-based VEGFR-2 inhibitors.

Journal: Journal of molecular graphics & modelling

Published: March 31, 2026

Identification of GPI-Anchored Wall Transfer Protein 1 Modulators for Fungal Infections Through Generative AI and Physics-Based Approaches.

Identification of GPI-Anchored Wall Transfer Protein 1 Modulators for Fungal Infections Through Generative AI and Physics-Based Approaches.

Journal: International journal of molecular sciences

Published: March 31, 2026

Identification of potential MenT3 inhibitors for Mycobacterium tuberculosis using the generative artificial intelligence and SilicoXplore platform.

Identification of potential MenT3 inhibitors for Mycobacterium tuberculosis using the generative artificial intelligence and SilicoXplore platform.

Journal: Scientific reports

Published: February 25, 2026

Identification of Novel Extracellular-Signal-Regulated Kinase 2 Inhibitors Through Machine Learning-Driven De Novo Design, Molecular Docking, and Free-Energy Perturbation.

Identification of Novel Extracellular-Signal-Regulated Kinase 2 Inhibitors Through Machine Learning-Driven De Novo Design, Molecular Docking, and Free-Energy Perturbation.

Journal: Pharmaceuticals (Basel, Switzerland)

Published: January 27, 2026

Free energy perturbation-derived identification of natural compounds targeting Mycobacterium tuberculosis thymidylate kinase.

Free energy perturbation-derived identification of natural compounds targeting Mycobacterium tuberculosis thymidylate kinase.

Journal: Scientific reports

Published: January 12, 2026

Identification of phosphodiesterase 10 A modulators for neurodegenerative and psychiatric disorders: Combination of physics-based virtual screening and machine learning approaches.

Identification of phosphodiesterase 10 A modulators for neurodegenerative and psychiatric disorders: Combination of physics-based virtual screening and machine learning approaches.

Journal: Computational biology and chemistry

Published: September 18, 2025

Isatin-Acenaphthoquinone Derived tetra-Schiff Base: Synthesis, Molecular Docking, Molecular Dynamics Simulation and Cytotoxic Potential in MCF-7 Breast Cancer Cells.

Isatin-Acenaphthoquinone Derived tetra-Schiff Base: Synthesis, Molecular Docking, Molecular Dynamics Simulation and Cytotoxic Potential in MCF-7 Breast Cancer Cells.

Journal: Chemistry & biodiversity

Published: May 14, 2025

Synthesis, In Vitro and In Silico Investigation of the Anticancer Potential of Oxindole-Chalcone Derivatives.

Synthesis, In Vitro and In Silico Investigation of the Anticancer Potential of Oxindole-Chalcone Derivatives.

Journal: Chemistry & biodiversity

Published: January 07, 2025

Showing 1-12 of 50

Last Updated: 09/26/2026