Alternatives and similar repositories for AGILE

Users that are interested in AGILE are comparing it to the libraries listed below

• gersteinlab / GenAI4Drug
  [Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design
  ☆89Updated 11 months ago
• HongxinXiang / ImageMol
  ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
  ☆55Updated 8 months ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆70Updated last year
• bowen-gao / DrugCLIP
  [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
  ☆116Updated last year
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆103Updated 11 months ago
• OmicsML / awesome-molecule-protein-pretrain-papers
  ☆46Updated last year
• HUBioDataLab / DrugGEN
  Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…
  ☆87Updated 3 weeks ago
• CSUBioGroup / DTIAM
  A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.
  ☆51Updated 3 months ago
• DeepGraphLearning / ESM-GearNet
  ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)
  ☆110Updated 2 years ago
• duolinwang / S-PLM
  S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure
  ☆68Updated this week
• chao1224 / ProteinDT
  A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
  ☆94Updated 10 months ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• samsledje / ConPLex_dev
  ☆53Updated last year
• wzxxxx / Prompt-MolOpt
  a multi-property optimization method.
  ☆33Updated 11 months ago
• KyGao / awesome-docking
  An awesome & curated list of docking papers
  ☆118Updated 8 months ago
• THUNLP-MT / dyMEAN
  This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
  ☆121Updated 8 months ago
• CSUBioGroup / BACPI
  A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.
  ☆32Updated 2 years ago
• peizhenbai / DrugBAN
  Interpretable bilinear attention network with domain adaptation improves drug-target prediction.
  ☆132Updated 2 years ago
• CSUBioGroup / GraphscoreDTA
  A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity
  ☆32Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆132Updated 2 months ago
• mhlee216 / MGCVAE
  Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…
  ☆34Updated last year
• DeepRank / Deeprank-GNN
  Graph Network for protein-protein interface
  ☆120Updated last year
• jkwang93 / Token-Mol
  Token-Mol 1.0：tokenized drug design with large language model
  ☆57Updated last month
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆90Updated last year
• huankoh / PSICHIC
  PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…
  ☆117Updated last year
• lifanchen-simm / transformerCPI2.0
  Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…
  ☆77Updated 2 years ago
• GenSI-THUAIR / MolCRAFT
  Official repository for MolCRAFT series
  ☆131Updated 3 weeks ago
• zhengkangjie / ESM-AA
  ☆76Updated 9 months ago
• luwei0917 / TankBind
  Open source code for TankBind. Galixir Tenchnologies
  ☆170Updated 2 years ago
• uta-smile / SMILES-BERT
  ☆51Updated 5 years ago