Alternatives and similar repositories for MolSHAP:

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

• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated last week
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• micahwang / RELATION
  ☆16Updated 2 years ago
• hnlab / BindingNet
  ☆24Updated 9 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆16Updated 6 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 6 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 11 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 11 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated last month
• coleygroup / del_qsar
  ☆30Updated 2 years ago
• vtarasv / pocket-cfdm
  Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
  ☆10Updated 11 months ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆37Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆41Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated this week
• oxpig / DEVELOP
  ☆55Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated last year
• yydiao1025 / MacFrag
  ☆26Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year