This Week In Cheminformatics: Issue #034
Do LLMs plan synthesis like humans, Fragment-Level Shapley Values for interpretation, Q2 is apparently the metric for unbiased regression model selection and a long list of papers
This Week In Cheminformatics
Weekly newsletter highlighting interesting publications, preprints, code and datasets related to Cheminformatics.
Live Last read · last published · next check
Latest posts
This Week In Cheminformatics: Issue #033
Andreas's view of AI4DD, SynthEx, CheMeleon, and a long list of papers
This Week In Cheminformatics: Issue #032
Domain adaptation for Transformers, MPO guided by Bioisostere replacement, Boltz‑2 Evaluation, and a long list of papers
This Week In Cheminformatics: Issue #031
Equilibrist, DiffDock-Pocket on LIT-PCBA, Ligand Drift Rate Descriptor and a long list of papers
This Week In Cheminformatics: Issue #030
How useful are Cavity Prediction Algorithms, NMR-AI, (Failing at) Predicting Alternative Binding Modes via Docking and a long list of papers...and maybe the last one of these from PT.
This Week In Cheminformatics: Issue #029
M-JEPA, reaction network reduction, MolRank, how to find interesting molecules, automated parallel synthesis, and a long list of papers
This Week In Cheminformatics: Issue #028
Fingerprint benchmarking for metabolomics, Harmonizing pharmacogenomics DBs, Fast TS guesser in VeloxChem and a long list of papers
This Week In Cheminformatics: Issue #027
Strasbourg Summer School In Cheminformatics 2026, PP-MAPS, PegaPlus and a long list of papers.
This Week In Cheminformatics: Issue #026
Strasbourg Summer School In Cheminformatics 2026, Properties of Macrocycles, De Novo A2A Hit and a long list of papers
This Week In Cheminformatics: Issue #025
BigSMILES canonicalization, Cleavage Rules Using SMIRKS Heuristics, EasyDock 1.3, and a long list of papers