choderalab Goto Github PK

abl_kinase_n368s

alchemical-playground

Tutorials, examples, and thoughts on alchemical free energy calculations

alchemy

Alchemical tools for OpenMM

amberfb15

AMBER FB-15 forcefield

ambermini

A stripped-down set of just antechamber, sqm, and tleap.

antibody-mutations

Assessing the impact of mutations on antibody-antigen binding affinity

asapdiscovery-mers-docking

Repo for the code used in a paper for docking predictions to MERS Mpro

asapdiscovery-ml-eval

Tools for retrospective and propsective evaluation of ASAP ML models

asapdiscovery-sars-retrospective

Repository to store the code used for a paper exploring methods for SARS-2 Mpro Docking.

assaytools

Modeling and Bayesian analysis of fluorescence and absorbance assays.

assaytools2

Bayesian statistics-based assay modelling, accelerated by TensorFlow.

auditorium

Perform benchmark and stability tests foe a set of NNPs

aura-materials

Code and data for AurA simulations

aurka_umn

automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations

automatic-state-decomposition

Automatic state decomposition Fortran90 code (outdated)

autonomous-molecular-design

Sandbox for the development of active-learning algorithms for automated drug discovery.

avoidome-analysis

A repository for downloading and analyzing the available Avoidome structures

bayesian-forcefields

General Framework for Bayesian Parameterization of Force Fields

bayesian-free-energies

Repository to host our developmental bayesian free energy methods

bayesian-itc

Python tools for the analysis and modeling of isothermal titration calorimetry (ITC) experiments.

bbar

Bayesian BAR notes

bellini

Bayesian Learning on Laboratory Investigation

brokenyank

YANK: GPU-accelerated calculation of ligand binding affinities

buffr

Buffer recipes for use with Revo

cadd-grc-2013

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

cdk_protac

cecam-2015-julich-workshop

Code and examples for the CECAM workshop "Developing interoperable and portable molecular simulation libraries"

cellfree-expression

Tools for cell-free expression of proteins

charge-datasets

AM1-BCC ELF10 small molecule training datasets