Alternatives and similar repositories for DrugEx:

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

• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆178Updated this week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆164Updated 3 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated 3 weeks ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆227Updated 3 weeks ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆185Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• MolecularAI / ReinventCommunity
  ☆162Updated 2 years ago
• oxpig / DeLinker
  ☆125Updated 2 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆228Updated 3 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆172Updated 8 months ago
• schrojunzhang / KarmaDock
  ☆110Updated 8 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆187Updated 2 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆165Updated last month
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆194Updated last month
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 3 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆200Updated 7 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆110Updated 4 years ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆117Updated 5 months ago
• molecule-generator-collection / ChemTSv2
  Refined and extended version of ChemTS
  ☆98Updated this week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 weeks ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆140Updated 4 months ago
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆167Updated 4 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆104Updated 5 months ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆118Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆114Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆66Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• connorcoley / scscore
  ☆95Updated 4 years ago