Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

Extracting medicinal chemistry intuition via preference machine learning

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Mattermost is an open source platform for secure collaboration across the entire software development lifecycle..

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Computation of the drug-target relative residence times from RAMD simulations

Qt overclocking tool for GNU/Linux

MaSIF-neosurf: surface-based protein design for ternary complexes.

This is the offical codebase to reproduce and use EVOLVEpro, a model for in silico directed evolution of protein activities using few-shot active learning.

Active Learning-Assisted Directed Evolution for Protein Engineering

A fast, scalable, high performance Gradient Boosting on Decision Trees library, used for ranking, classification, regression and other machine learning tasks for Python, R, Java, C++. Supports comp…

Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data

Interaction Fingerprints for protein-ligand complexes and more

An ultra-high-performance protein-protein docking for heterogeneous supercomputers

Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost p…

Control the fans of every Intel Mac to make it run cooler

Apple System Management Control (SMC) utility

A simple daemon to control fan speed on all MacBook/MacBook Pros (probably all Apple computers) for Linux Kernel 3 and newer

A Rust implementation of the LightDock macromolecular docking software

Fast, accurate antibody structure prediction from deep learning on massive set of natural antibodies

Simple HTML/Javascript viewer for examing SDF files with data

3D molecular fingerprints

Compilation of literature examples of generative drug design that demonstrate experimental validation

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

A program to identify ligand binding sites on protein structures

Chai-1, SOTA model for biomolecular structure prediction

Official repository for the Boltz-1 biomolecular interaction model