You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Python 3 program to predict absorption/distribution characteristics of molecules in the human body through likelyhood of gastrointenstinal absorption and ability to cross the blood-brain-barrier.
Code for the paper "Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties", published in Molecular Informatics
WORK IN PROGRESS - The ChemHopper program builds directed multigraphs of organic molecules n chemical transformations away from a given starting molecule. The program can then evaluate generated molecules by drug-likeness and synthesizability metrics.
pytcpl is a streamlined Python package that incorporates the levels 4 to 6 of tcpl+tcplFit2, providing concentration-response curve fitting and hit-calling. It utilizes the Invitrodb version 4.1 release (September 21, 2023) as backend database.