Alternatives and similar repositories for AGILE

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

• CSUBioGroup / BACPI
  A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.
  ☆32Updated 3 years ago
• zhengkangjie / ESM-AA
  ☆75Updated 10 months ago
• duolinwang / S-PLM
  S-PLM: Structure-aware Protein Language Model via Contrastive Learning between Sequence and Structure
  ☆69Updated 3 weeks ago
• samsledje / ConPLex_dev
  ☆54Updated last year
• wangxr0526 / EasIFA
  Code of “Multi-Modal Deep Learning Enables Ultrafast and Accurate Annotation of Enzymatic Active Sites”
  ☆44Updated last month
• HongxinXiang / ImageMol
  ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
  ☆56Updated 9 months ago
• DeepGraphLearning / ESM-GearNet
  ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)
  ☆111Updated 2 years ago
• programmablebio / ptm-mamba
  ☆83Updated 6 months ago
• KyGao / awesome-docking
  An awesome & curated list of docking papers
  ☆119Updated 9 months ago
• AndMastro / protein-ligand-GNN
  This repository contains the code for the work on protein-ligand interaction with GNNs and XAI
  ☆36Updated last year
• 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
  ☆119Updated 2 weeks ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆105Updated last year
• HUBioDataLab / DrugGEN
  Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…
  ☆89Updated last month
• mindrank-ai / PharmaBench
  ☆51Updated last year
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆66Updated 4 months ago
• THUNLP-MT / dyMEAN
  This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
  ☆121Updated 9 months ago
• CSUBioGroup / GraphscoreDTA
  A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity
  ☆31Updated last year
• mahdip72 / prot2token
  This is the official repository of Prot2Token paper.
  ☆38Updated 6 months ago
• ml4bio / RhoDesign
  Nature Computational Science: RhoDesign is a structure-to-sequence model for RNA design.
  ☆53Updated last year
• chao1224 / ProteinDT
  A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
  ☆97Updated 11 months ago
• gersteinlab / GenAI4Drug
  [Briefings in Bioinformatics] A Survey of Generative AI for de novo Drug Design
  ☆93Updated last year
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆68Updated 8 months ago
• ml4bio / RiboDiffusion
  ISMB-24/Bioinformatics: Tertiary Structure-based RNA Inverse Folding with Generative Diffusion Models
  ☆51Updated last year
• ZhaoLongSYSU / PocketDTA
  PocketDTA
  ☆37Updated 3 weeks ago
• yazdanimehdi / AttentionSiteDTI
  This is The repository for Paper "AttentionSiteDTI: Attention Based Model for Predicting Drug-Target Interaction Using Graph Representati…
  ☆46Updated 2 years ago
• OmicsML / awesome-molecule-protein-pretrain-papers
  ☆46Updated last year
• Wang-Lin-boop / Ouroboros
  An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…
  ☆20Updated 3 weeks ago
• DeepGraphLearning / GearBind
  Pretrainable geometric graph neural network for antibody affinity maturation
  ☆70Updated 8 months ago
• smiles724 / ProtMD
  ☆63Updated 5 months ago