Molecular Processing Made Easy.

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)

Nanome Lib - Python API for Nanome Plugins

Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

The goal of this project is to generate a linear regression model that accepts ChEMBL inhibitor data for a target of interest as input and produces inhibitor bioactivity predictions with respect to the specified target as output.

Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

This repository forms the electronic laboratory notebook (ELN)for Klementine Burrell-Sander's PhD's

Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to learn about other READDI-AViDD projects.

The introduction and molecules with ORCA software.

This project aims to develop a chemical probe of CHIKV-nsP3-macrodomain starting from a fragment screen

Theorical yield calculator to acethysalici acid's synthesis

Scripts that enable researchers to parse through ChEMBL bioactivity reports in relation to a specific biological target and provides insight into some important for Computer-Aided Drug Design (CADD) features.

An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on exploring the LifeChemicals library. Use the link below to learn about our other READDI-AViDD projects.

Short information about this GitHub profile

An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on identifying a DENV reference compound. If you would like to learn about other repositories in the READDI-AViDD pipeline, please use the link below.

An application to perform PAINS analysis for moleclues libraries