This Week In Cheminformatics Issue #032 is out. This week we look into Domain adaptation for Transformers, MPO guided by Bioisostere replacement, yet another Boltz‑2 Evaluation, and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/thirty-two

This Week In Cheminformatics: Issue #032

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #031 is out. This week we look into Equilibrist, DiffDock-Pocket on LIT-PCBA, Ligand Drift Rate Descriptor and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/thirty-one

This Week In Cheminformatics: Issue #031

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

thisweekincheminformatics.substack.com

In structure-based drug design, ligand conformational strain helps answer a key question: is this bound pose chemically plausible? But the usual gas-phase shortcut can misestimate strain, especially for charged and highly polar ligands. #compchem

Extended-Connectivity Fingerprints in APL Post: butwhyisthat.substack.com/p/ecfp Code: github.com/manas02/ecfp

This Week In Cheminformatics Issue #030 is out. This week we look into How useful are Cavity Prediction Algorithms, NMR-AI, (Failing at) Predicting Alternative Binding Modes via Docking and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/thirty

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.

thisweekincheminformatics.substack.com

For those who use Garmin and are into mindfulness. github.com/Manas02/Here...

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

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

github.com

📢 We're hiring a PhD student (4 years) in computational chemistry at Freie Universität Berlin. Research on molecular dynamics, molecular kinetics, rare events & machine learning. Apply by 3 Aug 2026: jobs.fu-berlin.de/job/Research... #CompChem

This Week In Cheminformatics Issue #028 is out. This week we look into Fingerprint benchmarking for metabolomics, Harmonizing pharmacogenomics DBs, Fast TS guesser in VeloxChem and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/twenty-eight

This Week In Cheminformatics: Issue #028

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics: Issue #026 + #027 About Strasbourg Summer School In Cheminformatics 2026, Properties of Macrocycles, De Novo A2A Hit, PP-MAPS, PegaPlus and a long list of papers thisweekincheminformatics.substack.com/p/twenty-six thisweekincheminformatics.substack.com/p/twenty-seven

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #025 is out. This week we look into BigSMILES canonicalization, Cleavage Rules Using SMIRKS Heuristics, EasyDock 1.3, and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/twenty-five

This Week In Cheminformatics: Issue #025

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #024 This week we look into Covalent Binders in PDB, Fast RMSD Calculations, Better Activity Cliff Prediction using Assay Information and a long list of (rather interesting chemistry) papers. Happy reading :) thisweekincheminformatics.substack.com/p/twenty-four

This Week In Cheminformatics: Issue #024

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #023 is out. This week we look into Tsetlin Machine, Are We Underestimating Overfitting ?, MCTS MOO on drug like space, and a long list of papers to end the month of May Happy reading :) thisweekincheminformatics.substack.com/p/twenty-three

This Week In Cheminformatics: Issue #023

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #022 is out. This week we look into oral drug-likeness prediction, reaction discovery using AI-HTE and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/twenty-two

This Week In Cheminformatics Issue #021 is out. This week we look into conformal prediction for molecular retrieval from MS2, how expensive should your conformer generation workflows be and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/twenty-one

This Week In Cheminformatics: Issue #021

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

thisweekincheminformatics.substack.com

This Week In Cheminformatics Issue #019 is out. This week we look into Host–Guest kinetics & thermodynamics prediction using REMD, Photoswitchable COX-2 inhibitors, PROTAC generative model benchmark and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/nineteen

This Week In Cheminformatics Issue #018 is out. This week we look into practical guide to molecular docking, stoichiometry informed symbolic regression, DiffDock-Glide and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/eighteen

This Week In Cheminformatics Issue #017 is out. This week we look into π-conjugated chemical space exploration, shape constrained diffusion model and long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/seventeen

This Week In Cheminformatics Issue #016 is out. This week we look into how do degrading compounds perform in HTS, models for predicting NRPS A domain substrate specificity and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/sixteen

This Week In Cheminformatics Issue #015 is out. This week we look into a model for carbohydrate-protein interaction, AFM based protein conformation estimation and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/fifteen

This Week In Cheminformatics Issue #014 is out. This week we look into a guide to Mixed-Solvent MD and Solvent-Site-Biased Docking, StereoMolGraph and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/fourteen

This Week In Cheminformatics Issue #013 is out. This week we look into Saturn for sample-efficient molecular generation, minimum message length based fingerprint, AF3 for covalent virtual screening and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/thirteen

This Week In Cheminformatics Issue #012 is out. This week we look into AF2BIND, Automated R Group Recognition, Cyclovoltammetry KG and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/twelve

Happy March 15. Here is my favorite Ides of March meme:

This Week In Cheminformatics Issue #011 is out. This week we look into Model for Pure Shift Proton NMR, Uncertainty Quantification, What Happens in Successful Optimizations and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/eleven

This Week In Cheminformatics Issue #010 is out. This week we look into Novel NP Inspired Chemotypes for Kinase, Virtual Screening with GPU using UniDock-Pro, Benchmarking Count Fingerprint Performance and a Long List of Papers. Happy reading :) thisweekincheminformatics.substack.com/p/ten

This Week In Cheminformatics Issue #009 is out. This week we look into New Ligand Target Prediction Models, Rules on model validation and a long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/nine

This Week In Cheminformatics Issue #008 is out. This week we look into Weighted fingerprints, curated annotation of ChEMBL, a compound prioritization method and a long list of papers from last week. Happy reading :) thisweekincheminformatics.substack.com/p/eight

This Week In Cheminformatics Issue #007 is out. This week we look into an intuitive method for improving reaction coverage in USPTO, Massive Crystal structure data release from FAIR and a Long list of papers. Happy reading :) thisweekincheminformatics.substack.com/p/seven

This Week In Cheminformatics Issue #006 is out. This week we look into Binding Site Vectors to Compare Active Sites, ArtiDock, Benchmarking Boltz-2, and a long list of papers from last week of Jan. Happy reading :) thisweekincheminformatics.substack.com/p/six

Tomorrow in the reading group we discuss "SeedFold: Scaling Biomolecular Structure Prediction" arxiv.org/abs/2512.24354 Outperforming AF3 on multiple tasks a little bit. Join us on zoom at 9am PT / 12pm ET / 6pm CET: portal.valencelabs.com/starklyspeak...