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
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 3 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆161Updated 2 weeks ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated 2 months 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
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆76Updated 3 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated 3 weeks ago
• czodrowskilab / VSFlow
  ☆85Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆82Updated 3 years ago
• connorcoley / scscore
  ☆95Updated 4 years 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 2 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆48Updated 3 years ago
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆76Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• molecularinformatics / roshambo
  ☆76Updated 7 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆101Updated 7 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆65Updated 3 weeks ago
• oxpig / DeLinker
  ☆124Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 3 weeks ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆124Updated last month