HAddiT: Accurate Hydrogen Addition, Reliable Simulations
1. Introducing HAddiT Computational chemistry and molecular modeling using physics-based simulations have become indispensable for elucidating and predicting chemical and biological phenomena. […]
Unearthing the Gold Dust of Mechanistic Insight in Drug Discovery, with Deep Science & Deep Tech
We’re pleased to share our study, “Selective Activation of GPCRs: Molecular Dynamics Shows Siponimod Binds but Fails to Activate S1PR2, Unlike S1PR1,” […]
Aganitha Igniva™ for Chemistry: GenAI and Agentic AI Workflows for Molecular & Material Discovery
Science has always advanced at the intersection of disciplines. Today, we stand at the convergence of computational chemistry, artificial intelligence, and domain […]
Covalent binder design with Gen AI & FBDD
Covalent small molecule drugs are highly valued for their ability to precisely inhibit challenging “hard-to-drug” proteins by forming stable, irreversible bonds with […]
Understanding Drug Selectivity: A Computational Perspective
Importance of Drug Selectivity Drug selectivity refers to the ability of a drug to preferentially interact with a specific target, such as […]