Alternatives and similar repositories for OptiMol

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

• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• biomed-AI / DRlinker
  ☆26Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• YanjunLi-CS / dyscore
  Open source code for DyScore
  ☆20Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆22Updated last year
• oxpig / DEVELOP
  ☆55Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• molML / traversing_chem_space
  ☆27Updated last year
• hnlab / BindingNet
  ☆25Updated last year
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 3 years ago
• aivant / ShapeLinker
  ☆24Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated 2 years ago
• jenniening / deltaVinaXGB
  This is a machine-learning based protein-ligand scoring function.
  ☆52Updated 5 years ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆42Updated 4 months ago
• rdkit / PREFER
  ☆29Updated 2 years ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆16Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆30Updated 2 weeks ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated last week