Alternatives and similar repositories for frag_pele:

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

• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆23Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• oxpig / DEVELOP
  ☆56Updated 11 months ago
• otayfuroglu / deepQM
  ☆26Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• 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.
  ☆46Updated 3 months ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆34Updated 9 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆44Updated last year
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆46Updated 4 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated this week
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆50Updated 6 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆36Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• litfsindt / LIT-SpaceDock
  ☆15Updated 7 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago