Publications

Anwar T, Kumar P, Khan AU (2020). Modern Tools and Techniques in Computer-Aided drug Design, in: Editor(s): Mohane S. Coumar, Molecular docking for computer-aided drug design: fundamentals, techniques, resources and applications. Academic Press, Pages 1-30. Read Full Paper

Alam, P., Chaturvedi, S. K., Anwar, T., Siddiqi, M. K., Ajmal, M. R., Badr, G., … & Khan, R. H. (2015). Biophysical and molecular docking insight into the interaction of cytosine β-D arabinofuranoside with human serum albumin. Journal of Luminescence, 164, 123-130. Read Full Paper

Must Read

Joint training of ConGLUDe on structure- and ligandbased data

ConGLUDe: Toward General-Purpose Foundation Models for Drug Discovery

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Researchers from Johannes Kepler University Linz, Austria, and Merck HealthCare, Germany, developed ConGLUDe (Contrastive Geometric Learning for Unified Computational Drug Design), an AI-based model for drug...
Claude Opus 4.5

Claude Opus 4.5 and the Future of AI-Driven Research in Healthcare and Biotechnology

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The growing complexity of biomedical research and healthcare demands AI systems that can go beyond general assistance to support end-to-end scientific workflows. Building on...
DrugCLIP

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FoldMason

Beyond the Sequence: How FoldMason is Redefining Multiple Protein Structure Alignment at Scale

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The authors at Seoul National University developed FoldMason, a free, open-source, progressive Multiple Structural Alignment (MSTA) method published in Science that uses a structural...
BindEvaluator and moPPIt

De Novo Peptide Binder Generation: How moPPIt Targets ‘Undruggable’ Proteins

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Authors from the University of Pennsylvania and others innovated the motif-specific PPI targeting algorithm (moPPIt), a computational framework that integrates BindEvaluator along with Multi-Objective...