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

Terminal Based SRS. Contribute to Manas02/Tanki development by creating an account on GitHub.

Connect with 400+ pharma companies and 150+ global experts at the largest pharma conference in the region. Explore the latest innovations in API, drug manufacturing, and more in Riyadh, Saudi Arabia.

Recent advances in machine learning for materials science have significantly improved the prediction of novel materials. Building on these methods, we have adapted them for drug discovery...