Alternatives and similar repositories for PIGNet2

Users that are interested in PIGNet2 are comparing it to the libraries listed below

• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆64Updated last year
• MolecularAI / Lib-INVENT
  ☆59Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆60Updated 3 weeks ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆28Updated 5 months ago
• sc8668 / GenScore
  ☆39Updated last year
• recursionpharma / synflownet-boltz
  ☆56Updated 5 months ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆44Updated last year
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆28Updated 8 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆45Updated 5 months ago
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆121Updated 2 weeks ago
• SeonghwanSeo / RxnFlow
  Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)
  ☆29Updated last month
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆46Updated last month
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆83Updated 4 months ago
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• monterosatx / molecular-surface-mining
  Code used to mine surfaces.
  ☆24Updated 9 months ago
• iipharma / transpharmer-repo
  ☆41Updated 8 months ago
• DrugBud-Suite / CADD_Vault
  ☆62Updated 8 months ago
• stonewiseAIDrugDesign / Lingo3DMol
  ☆61Updated 2 years ago
• micahwang / RELATION
  ☆17Updated 3 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 7 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆77Updated 11 months ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated 2 years ago
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆18Updated 9 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 7 months ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago