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 exercise in the form of a Jupyter Notebook with describes how to use Python, pandas, and RDkit to enumerate isosteric replacements of a given drug-like chemical structure.

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.

Here I provide a script that allows the user to browse molport pages and collect SMILES of molecules of their interest

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

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.

Here I provide small drug screening toolkit based on RandomForrestClassifier

Script 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.