Molport’s profile for drug-likeness, MMP on peptides, recommendations for summarizing replicate medchem data and a long list of papers

RetroChimera, HDACiAP, and a long list of papers

The Scope Concept from Novartis, SB2025 & FARMA2025, TDiMS and a long list of papers

CTMD, BONAFIDE and a long list of papers

sr-SMILES, Markush structure image to SMILES, benchmarking GNNs on ChEMBL, and a long list of papers

Data leakage in knowledge graph, GOLLuM, which metrics best capture protein structural changes in MD and a long list of papers

OpenADMET CYP Blind Challenge, Simple models ftw, is structure prediction with ML for FEP good enough, Clustering Retrosynthetic Pathways with CGRs and a long list of papers

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

Domain adaptation for Transformers, MPO guided by Bioisostere replacement, Boltz‑2 Evaluation, and a long list of papers

Equilibrist, DiffDock-Pocket on LIT-PCBA, Ligand Drift Rate Descriptor and a long list of papers

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.

Garmin App for gentle reminders to be present in the moment - Manas02/HereAndNow

Research assistant (praedoc) (f/m/d) DM-786

Fingerprint benchmarking for metabolomics, Harmonizing pharmacogenomics DBs, Fast TS guesser in VeloxChem and a long list of papers

Strasbourg Summer School In Cheminformatics 2026, Properties of Macrocycles, De Novo A2A Hit and a long list of papers

BigSMILES canonicalization, Cleavage Rules Using SMIRKS Heuristics, EasyDock 1.3, and a long list of papers

Covalent Binders in PDB, Fast RMSD Calculations, Better Activity Cliff Prediction using Assay and a long list of (rather interesting chemistry) papers

Tsetlin Machine, Are We Underestimating Overfitting, MCTS MOO on drug like space, and a long list of papers to end the month of May

conformal prediction for molecular retrieval from MS2, how expensive should your conformer generation workflows be and a long list of papers

CACHE Challenge #3, Digital pipette, Bias in retrosynthesis datasets, Benchmarking self-driving labs and a long list of papers to start the final week of January.

Better Ensemble For Federated Learning, A New Chirality, Transformer Model's Memorization Limiting Performance, Closed-Loop Molecular Discovery and Results of Blind Challenge on Pan-Coronavirus Data

First week's readings, Big W for OpenFE, Andrew Dalke and RNA Structure Prediction

Surfing the Potential Energy Surface