Alternatives and similar repositories for shape-it

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

• mahendra-awale / medchem_moves
  ☆46Updated 4 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆42Updated last year
• healx / lig3dlens
  ☆55Updated last week
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆81Updated 8 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 3 weeks ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• otayfuroglu / deepQM
  ☆28Updated 4 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 6 months ago
• czodrowskilab / VSFlow
  ☆93Updated 6 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• Shualdon / QupKake
  ☆31Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated last week
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆58Updated last year
• oxpig / MolSnapper
  ☆51Updated 4 months ago
• 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
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆43Updated 6 months ago