Alternatives and similar repositories for DrugEx:

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

• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated last month
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆113Updated last year
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated last month
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆164Updated 2 weeks ago
• MolecularAI / ReinventCommunity
  ☆159Updated 2 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆216Updated 2 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆209Updated last year
• oxpig / DeLinker
  ☆121Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆136Updated last year
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆114Updated 3 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆173Updated last year
• 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…
  ☆167Updated 3 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆136Updated 2 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆183Updated 3 weeks ago
• Saoge123 / PocketFlow
  an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
  ☆115Updated 8 months 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…
  ☆186Updated 2 weeks ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 4 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆167Updated 4 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆155Updated 6 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 4 months ago
• molecularinformatics / Computational-ADME
  ☆79Updated last year
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆120Updated 4 months ago
• schrojunzhang / KarmaDock
  ☆102Updated 6 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆111Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆176Updated this week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆73Updated last year
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆109Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year