OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
-
Updated
Nov 26, 2023 - Python
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Molecular Processing Made Easy.
Interaction Fingerprints for protein-ligand complexes and more
A Euclidean diffusion model for structure-based drug design.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
Pose checks for 3D Structure-based Drug Design methods
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
Mixed continous/categorical flow-matching model for de novo molecule generation.
An integrated negative design python library for desirable HTS/VS database design
Computational Analysis of Novel Drug Opportunities
Add a description, image, and links to the drug-design topic page so that developers can more easily learn about it.
To associate your repository with the drug-design topic, visit your repo's landing page and select "manage topics."