View recent articles in Cheminformatics News
Scientists at SCM are passionate about making computational chemistry work for you, to help your »
Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research »
Cheminformatics is the use of computational and informational techniques to understand problems »
Collaborative Drug Discovery's CDD VAULT is a hosted biological and chemical database that »
Random-forest model for drug–target interaction prediction via Kullbeck–Leibler divergence 
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation 
A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations 
Drug Discovery Industry Roundup with Barry Bunin — October 4, 2022 
StackPR is a new computational approach for large-scale identification of progesterone receptor antagonists using the stacking strategy 
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson 
CDD Vault Update (September 2022[#2]): Save a CDD Vault Visualization Session 
Conditional reduction of the loss value versus reinforcement learning for biassing a de-novo drug design generator 
AMS2022 Webinar series (fall) 
Welcome to the SCM team: Arno Förster 
Fast and accurate correlation energies with RPA + SOSEX 
Artificial intelligence foundation for therapeutic science 
A generalized-template-based graph neural network for accurate organic reactivity prediction 
An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts 
CDD Vault Update (September 2022): New LookUp/Insert Into Structure Editor 
Sekkei Bio Implements CDD Vault to Centralize Research Data 
Loïc Dumortier wins ParAMS Challenge 
Recorded Webinar: Accelerating Digital Drug Design With Automated Informatics Workflow 
Unconventional interfacial water structure of highly concentrated aqueous electrolytes at negative electrode polarizations 
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications