Rapid structure-based virtual screening for RNA targets.

DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback

Automate MD associated calculations

Adapted from:

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design

Code for humanization of antibody and nanobody

BioNeMo Framework: For building and adapting AI models in drug discovery at scale

Official repository for the Boltz-1 biomolecular interaction model

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Resources about xLSTM by Sepp Hochreiter

End-To-End Molecular Dynamics (MD) Engine using PyTorch

CosolvKit is a versatile tool for cosolvent MD preparation and analysis

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

AlphaBind code + model accompanying pre-print

Conformational sampling for highly flexible proteins

OpenMM plugin to define forces with neural networks

DSDPFlex: Flexible-Receptor Docking with GPU Acceleration

Foundation Model for Materials - FM4M

Structure-based drug design based on Retrieval Augmented Generation

This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks"