Alternatives and similar repositories for Lilly-Medchem-Rules:

Users that are interested in Lilly-Medchem-Rules are comparing it to the libraries listed below

• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 3 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆103Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 3 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 11 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆53Updated 3 months ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 weeks ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆69Updated 3 weeks ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆65Updated 10 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆113Updated last week
• czodrowskilab / VSFlow
  ☆88Updated 2 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆139Updated last year
• molecularinformatics / roshambo
  ☆78Updated 8 months ago
• molecularinformatics / Computational-ADME
  ☆85Updated last year
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆143Updated 3 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated last month
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆103Updated 8 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆58Updated 2 years ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆84Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆169Updated last month
• cimm-kzn / 3D-MIL-QSAR
  Ligand bioactivity prediction
  ☆57Updated 9 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆82Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago