AspirinCode

Prompt-Engineering-Guide

🐙 Guides, papers, lecture, notebooks and resources for prompt engineering

awesome-protein-representation-learning

Awesome Protein Representation Learning

pdbfixer

PDBFixer fixes problems in PDB files

PromptCBLUE

PromptCBLUE: a large-scale instruction-tuning dataset for multi-task and few-shot learning in the medical domain in Chinese

lightdock

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

awesome-compbio-chatgpt

An awesome repository of community-curated applications of ChatGPT and other LLMs im computational biology

DockQ

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

crem

CReM: chemically reasonable mutations framework

DiffDock-PP

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

RoseTTAFold2

AlphaLink

AlphaLink: Integrating crosslinking MS data into OpenFold

antiberta

Public repository describing training and testing of AntiBERTa.

MiSaTo-dataset

antiberty-pytorch

An unofficial re-implementation of AntiBERTy, an antibody-specific protein language model, in PyTorch.

MOOD

Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)

TargetGAN

foldy

Foldy: a web-based platform for interactive protein structure analysis

MassiveFold

KDD2023_KaGML_DrugDiscovery_Tutorial

Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability

TransAntivirus

Transformer-based molecular generative model for antiviral drug design

atomlite

Store your chemical data in a single file!

iupacGPT

IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation

MetaRF

MetaRF: Differentiable Random Forest for Reaction Yield Prediction with a Few Trails

Mol-Zero-GAN

PLIP-PyRosetta-hotspots-test

A proof-of-principle of using PLIP and PyRosetta as a substitute to Hotspot API and CCDC Gold

MARPPI

MARPPI: Boosting prediction of protein−protein interactions with multi-scale architecture residual network

papers_for_protein_design_using_DL

List of papers about Proteins Design using Deep Learning

RRCGAN_Molecules

TargetGAN

Deep generative model for drug design from protein target sequence

awesome_for_material_discovery_using_DL