Molecular Processing Made Easy.

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

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

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, MD, PhD.

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.

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

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

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

Theorical yield calculator to acethysalici acid's synthesis

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

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

Here we provide fCNN, multimodal small drug screening toolkit based on Morgan fingerprints and images of simulated (Docking, DFT) molecules.

Carter Luellen, B.S. Astrobiology concentrated in Chemistry. Special topics in Medical Applied Organic Chemistry, Total Synthetic Chemistry. Active study in Biochemical, Med Chem, Retrosynthetic topics.

An SGC Open Chemistry Networks Project (number 19) dedicated to finding hits vs CHIKV nsp2 helicase based on a HTS of a Enamine Covalent library.