Directory

M.Sc. Bioinformatics graduate (Jamia Millia Islamia, 1st Rank) with dissertation research at CSIR-CDRI on structure-based virtual screening, molecular dynamics, and ML-based binding affinity prediction for EGFR mutant inhibitors in NSCLC. Interested in AI-enabled structure-dynamics approaches for drug discovery.

Leticia is a Computational Quantum Chemistry working at Carnegie Mellon as a PhD Candidate. Her research involves exploration of catalysis and different electronic structure methods in the elucidation of chemical bonding interactions.

Holding a PharmD and an MSc in Pharmacology (Distinction), I bridge molecular pharmacology with computational modeling. My research focuses on developing Python and machine learning workflows for structure-based docking, scaffold-aware QSAR modeling, and virtual screening of small molecules. With proven experience processing large bioactivity datasets and building open-source computational tools, I develop interpretable models grounded in physical and biological mechanisms.

Aritra is a Doctoral Researcher at LSBU, UK, working on AI, machine learning and LLM-based agents for chemistry and materials science. His expertise spans computational modelling, cheminformatics and a wide range of scientific software.

Dr Michelle Sahai is a Lecturer in Biosciences (Drug Discovery) at Brunel University London. Her research combines AI-driven drug discovery, computational structural biology and molecular simulations to understand protein–ligand interactions and develop new therapeutic approaches, with a particular interest in membrane transporters and the molecular mechanisms of drug action.

Atharva is a Research Fellow at Gujarat Biotechnology University, working at the intersection of computational biology, enzyme engineering, and AI-driven biomolecular design. His interests include protein design and engineering, with expertise in molecular dynamics simulations, alchemical free energy calculations, and computational drug discovery.

I am originally from Mexico City. I studied chemistry at the National Autonomous University of Mexico. Later, I completed a master’s degree at the University of Groningen, supported by an ERASMUS+ scholarship from the European Union. After earning my MSc. degree, I pursued a PhD in physical chemistry at the University of Basel. At the end of my PhD, I received an SNSF fellowship for a postdoctoral stay at the Institute for Theoretical Physics at Heidelberg University.

Computational chemist and drug discovery scientist specializing in AI-driven molecular modelling, CADD, virtual screening, MD simulations, and binding-energy calculations. PhD in Pharmaceutical & Medicinal Chemistry from Martin Luther University, Germany. Postdoc at the Structural Genomics Consortium, Toronto. Experienced in Python/PyTorch, medicinal chemistry, and translational drug discovery. Author of 40+ peer-reviewed publications.