Alternatives and similar repositories for LillyMol

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

• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆95Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆153Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆98Updated last year
• molecularinformatics / roshambo
  ☆91Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆84Updated 11 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆117Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆159Updated 3 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆94Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 4 months ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆91Updated 3 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 7 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆202Updated 11 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆106Updated last week
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆127Updated 2 years ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆97Updated 2 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated 2 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆182Updated 7 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago