Alternatives and similar repositories for ASAP

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

• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 11 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆24Updated last year
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 2 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆35Updated last year
• litfsindt / LIT-SpaceDock
  ☆16Updated 11 months ago
• oxpig / MolSnapper
  ☆45Updated 3 weeks ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆53Updated 4 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆39Updated this week
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated last year
• rdkit / PREFER
  ☆28Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated 11 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆22Updated this week
• sekijima-lab / DiffInt
  ☆17Updated last week
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• BioinfoMachineLearning / GCDM-SBDD
  A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)
  ☆17Updated 6 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆53Updated 2 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• toshikiochiai / NPVAE
  ☆20Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆25Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year