Deep Reinforcement Learning for de-novo Drug Design

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Yet another ML method comparison

RNA 3D structure prediction using multiple sequence alignment information docs @ http://EvoClustRNA.rtfd.io

Computer Aided Drug Discovery (CADD) GRC 2013 - slides, references, and examples

Standard experimental accuracy benchmark set for YANK.

Markov state models

Code and data for the paper 'What makes a kinase promiscuous for inhibitors?'.

All Human Serum Albumin affinity measurements will be deposited here.

finding eight or more parameters we can try for applying openpathsampling to kinases

Material for our first kinase inhibitor fluorescence assay paper.

Repository for the results of saltswap that are necessary for a first publication