Alternatives and similar repositories for DrugEx

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

• MolecularAI / ReinventCommunity
  ☆164Updated 3 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆191Updated last week
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆149Updated 2 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆187Updated 5 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 3 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆238Updated last month
• schrojunzhang / KarmaDock
  ☆114Updated 11 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• oxpig / DeLinker
  ☆127Updated 2 years ago
• 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…
  ☆204Updated last month
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆189Updated 5 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆189Updated 9 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆195Updated last week
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆104Updated 2 months ago
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆121Updated last year
• ingcoder / easy-md
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆143Updated 2 weeks ago
• t7morgen / misato-dataset
  ☆208Updated 10 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 3 weeks ago
• gnina / models
  Trained caffe models
  ☆93Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 3 months ago
• molecularinformatics / Computational-ADME
  ☆89Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆130Updated 8 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆173Updated last month
• OptiMaL-PSE-Lab / DeepDock
  Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…
  ☆179Updated 3 years ago
• katritchlab / V-SYNTHES
  ☆76Updated 3 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆187Updated 11 months ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆96Updated 7 months ago