Alternatives and similar repositories for OnionNet-2

Users that are interested in OnionNet-2 are comparing it to the libraries listed below

• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆51Updated 3 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• micahwang / RELATION
  ☆17Updated 3 years ago
• oxpig / MolSnapper
  ☆53Updated 8 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆28Updated 2 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆30Updated 9 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 7 months ago
• cyangNYU / delta_LinF9_XGB
  ☆15Updated 3 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated 7 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 10 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆29Updated 6 months ago
• iipharma / transpharmer-repo
  ☆41Updated 9 months ago
• molML / RUSH
  Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…
  ☆19Updated 11 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated 2 years ago
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆34Updated last year
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆20Updated 10 months ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• GilbertoPPereira / PROTACability
  ☆13Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 5 years ago
• ZhiGroup / FDA
  Folding-Docking-Affinity framework for protein-ligand affinity prediction
  ☆28Updated 10 months ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆17Updated 8 months ago
• SongXia-NYU / DiffDock-NMDN
  ☆17Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆39Updated 2 years ago
• MolecularAI / PepINVENT
  ☆58Updated 10 months ago
• linfranksong / Input_TI
  ☆10Updated 5 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated last week