chembl / FPSim2

Related projects ⓘ

Alternatives and complementary repositories for FPSim2

• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆130Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆107Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆206Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆150Updated this week
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆149Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆181Updated last week
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆120Updated last month
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• molecularinformatics / roshambo
  ☆61Updated 2 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆149Updated 3 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆95Updated 2 weeks ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 6 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆116Updated 4 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• HITS-MCM / MD-IFP
  MD trajectory analysis using protein-ligand Interaction Fingerprints
  ☆62Updated 9 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆86Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated this week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆108Updated 3 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆99Updated 6 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• molecularinformatics / Computational-ADME
  ☆71Updated 9 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆193Updated 2 months ago
• KeenThera / SECSE
  Systemic Evolutionary Chemical Space Exploration for Drug Discovery
  ☆82Updated this week
• rinikerlab / lightweight-registration
  ☆64Updated 3 weeks ago