Alternatives and similar repositories for MolSHAP

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

• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆33Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆59Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• yydiao1025 / MacFrag
  ☆28Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 6 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• prescient-design / StrainRelief
  ☆27Updated this week
• micahwang / RELATION
  ☆17Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆28Updated last year
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• Shihang-Wang-58 / DeepSA
  A Deep-learning Driven Predictor of Compound Synthesis Accessibility
  ☆37Updated 6 months ago
• MorganCThomas / MolScore_examples
  Examples of MolScore implementations
  ☆11Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• MolecularAI / DockStreamCommunity
  ☆27Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 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…
  ☆28Updated 5 months ago
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆52Updated 7 months ago
• keiserlab / autoparty
  ML-guided visual inspection for molecular docking
  ☆20Updated 6 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆65Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• litfsindt / LIT-SpaceDock
  ☆17Updated last year
• oxpig / DEVELOP
  ☆56Updated last year
• MarkusFerdinandDablander / QSAR-activity-cliff-experiments
  Exploring QSAR Models for Activity-Cliff Prediction
  ☆20Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆58Updated 8 months ago
• molecularinformatics / roshambo2
  ☆35Updated 3 months ago