Alternatives and similar repositories for DrugEx

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

• MolecularAI / ReinventCommunity
  ☆172Updated 3 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆127Updated 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…
  ☆217Updated 3 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆201Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 4 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆267Updated 7 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆152Updated 2 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆213Updated 3 weeks ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆201Updated 10 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆177Updated 3 months ago
• oxpig / DeLinker
  ☆134Updated 3 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…
  ☆217Updated last month
• DrugBud-Suite / CADD_Vault
  ☆62Updated 9 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆124Updated 2 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆257Updated last week
• schrojunzhang / KarmaDock
  ☆129Updated last year
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 7 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 7 months ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆151Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆95Updated last month
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆251Updated 3 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆83Updated 5 months ago
• molecularinformatics / Computational-ADME
  ☆98Updated last year
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• molecularinformatics / roshambo
  ☆91Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆197Updated 4 years ago