Sorbent
A deterministic compound triage service for molecular libraries. Ranks, deduplicates, and flags structural liabilities from SMILES inputs using transparent, citable RDKit descriptors and published structural alert catalogs.
Sep 22, 2026
From Molecules to Decisions: My Takeaways from EFMC-ISMC 2026
What EFMC-ISMC 2026 revealed about the changing practice of drug discovery: from generative chemistry and automated DMTA cycles to allosteric pockets, DMPK liabilities, and human decision-making.
Sep 21, 2026
Trapped in the Basin: Why Metastable States Rule Molecular Dynamics
How metastable states turn fragmented molecular dynamics trajectories into kinetic models—and how to distinguish meaningful molecular states from attractive but misleading clusters.
Sep 17, 2026
Assayer
A curated catalogue of 3,973 tools for medicinal and computational chemistry, paired with 27 actionable protocols guiding step-by-step drug discovery workflows, target validation against UniProt, and real-time PDB structure prioritization.
Sep 13, 2026
Beyond Parameter Counts: The Shift Toward Rigorous Evaluation in Scientific AI
Limitations of scale-based evaluation in structural biology, and the transition toward physical grounding, out-of-distribution generalization, and biophysical developability validation.
Jul 21, 2026
Protein Descriptors for Machine Learning in Drug Discovery
A practical map of protein and protein-ligand descriptors for machine learning modeling, from sequence-only features to MD-derived structural and interaction features.
Jul 20, 2026
BioLatent
An open-access registry, selection wizard, and interactive benchmark dashboard for chemical and biological vector representations. Indexes foundation models across five modalities: small molecules, proteins, complexes, chemical reactions, and nucleic acids, with a programmatic JSON API.
Jul 16, 2026
Ensemble Docking for Binding and Activity Prediction
Limitations of static single-structure docking for flexible targets, and an integrated workflow combining molecular dynamics, clustering, and machine learning.
Jul 5, 2026
Learn CADD
An interactive, visual, first-principles web guide to computer-aided drug design. Covers 18 modules across ligand-receptor binding, molecular docking, pharmacophore modeling, QSAR, molecular dynamics, generative design, and ADMET prediction, each with hands-on browser playgrounds.
Jun 24, 2026
You Are Not an Impostor: Agentic Coding and the New Computational Scientist
A pipeline I never wrote a line of worked flawlessly on the first try, and it left me with impostor syndrome. Here is why relying on AI agents is not cheating, but a permanent shift in what scientific expertise actually means.
Jun 23, 2026