A readable preservation of the Tenderbutton chemistry blog and its comments.

Breadth-first Line Notation for Chemical Structures​ - dehaenw/blincs

LACAN (Leveraging Adjacent Co-occurrence of Atomic Neighborhoods) is a bond-level statistical scoring function and filter based on adjacent atomic environment co-occurrence. When integrated into evolutionary search it enables chemically constrained ...

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes - wolberlab/OpenMMDL

enumerate a large amount of rdkit valid SMILES. Contribute to dehaenw/ultra_enumerate development by creating an account on GitHub.

Contribute to HaolinZhan/PE-NMR development by creating an account on GitHub.

A simple tip to explain what you actually did

AbstractA critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-1...

Molecular property prediction has a serious bottleneck: data. Commonly used benchmark data have various problems as talked about at length elsewhere. One organization which is trying to tackle this pr...

A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target...

An interesting perspective on “Chemical Space” was penned by Jean-Louis Reymond recently, titled “Chemical space as a unifying theme for chemistry”. Reymond argues for a total, unifying “Chemical Spac...

If you are into openscience chemistry or chemistry blogging, then you probably heard of Rich Apodaca’s Depth-First blog. Rich started blogging in 2006 but this is not how I discovered his work origina...

Accelerating the impact of AI-driven Drug Discovery