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3d-mil-qsar

Python source code for 3D/MI/QSAR models

a2md

Anisotropic Models of Electron Density

ai-physics-drugdiscovery

my own studied materials and scripts

ai4drug-mentor

This is a normalized introduction to CADD and AIDD

awesome-equivariant-network

Paper list for equivariant neural network

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

causal-delete

combichem

Virtual screening approach for fragments selection and merging to lead-like compounds

dalle2-pytorch

Implementation of DALL-E 2, OpenAI's updated text-to-image synthesis neural network, in Pytorch

deepfrag

I really appreciate this work, providing an decent status of molecular generation work, everyone in this field could use it as a pedagogical tool.

delete

Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain decoration

delete-protocol

When you face some problem in drug discovery, just delete

diffflexdock

dock6_screening_protocols

DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University

durain-3d-pocket-aware-molecular-generation-benchmark

eat_pytorch_in_20_days

Pytorch🍊🍉 is delicious, just eat it! 😋😋

ecloudgen

flex_generation

frag_pele

FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand conformational space

fraggen

This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry

geobi-gnn

The implementation of a mesh denoising paper accepted by CAD

geom3d

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

geom_qsar

gnn_realeated

Molecular generation and conformation generation

google-research

Google AI Research

haotianzhangai4science.github.io

hoomd-examples

HOOMD-blue example scripts.

infinite-physical-monkey

Do Deep Learning Methods Really Perform Better in Binding Pose Generation

meeko

Interfacing RDKit and AutoDock