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.

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

DrugPropertyCalculator is used to search for normalized drug names and calculate molecular descriptors.

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.

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

Within this repository I present scripts that can be helpful during virtual screening in drug design & development.

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.