JenkeScheen
Computational chemistry // Alchemical Free Energy calculations // Machine learning
ASAP / OMSF
Pinned Repositories
asapdiscovery.github.io
BespokeFit-PLB
Real world testing of OpenFF-BespokeFit against the PLB
bridge-phase-space-vae
github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
cinnabar
Package for consistent reporting of relative free energy results
covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
cresset_work
cv
DiffNet-Benchmark
Draft-ddGlearn-FreeSolv
fep_intermediate_generation
JenkeScheen's Repositories
JenkeScheen/fep_intermediate_generation
JenkeScheen/DiffNet-Benchmark
JenkeScheen/asapdiscovery.github.io
JenkeScheen/BespokeFit-PLB
Real world testing of OpenFF-BespokeFit against the PLB
JenkeScheen/bridge-phase-space-vae
github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
JenkeScheen/cinnabar
Package for consistent reporting of relative free energy results
JenkeScheen/covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
JenkeScheen/cresset_work
JenkeScheen/cv
JenkeScheen/Draft-ddGlearn-FreeSolv
JenkeScheen/fragments_to_leadlikes
JenkeScheen/hydra_quintup_analyses
JenkeScheen/jenkescheen.github.io
JenkeScheen/Map-FreeSolv
JenkeScheen/md_moviemaking
JenkeScheen/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
JenkeScheen/onionnet
A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
JenkeScheen/openfe_redundant_network
The Open Free Energy toolkit
JenkeScheen/pipeline
JenkeScheen/rbfe_space_v2
An Open-Source Molecular Builder and Free Energy Preparation Workflow
JenkeScheen/rdkit
The official sources for the RDKit library
JenkeScheen/Sire
Sire Molecular Simulations Framework
JenkeScheen/stoned-selfies
This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES