servierhub / top-pharma50

Related projects ⓘ

Alternatives and complementary repositories for top-pharma50

• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆52Updated last year
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆119Updated 3 weeks ago
• czodrowskilab / VSFlow
  ☆84Updated last year
• janash / iqb-2024
  Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking
  ☆47Updated last month
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆107Updated last year
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆60Updated 2 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆83Updated last month
• Lemkul-Lab / gmx_tutorials_jpcb
  Input files for GROMACS tutorials written for the Journal of Physical Chemistry B
  ☆15Updated 3 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆59Updated last month
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆102Updated 5 months ago
• vktrannguyen / MLSF-protocol
  ☆37Updated 10 months ago
• DweipayanG / GROMACS-Protein-Ligand
  ☆37Updated 2 years ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆93Updated 8 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 2 weeks ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆86Updated 3 weeks ago
• Novartis / pqsar2cpd
  pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.
  ☆30Updated last year
• 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…
  ☆44Updated 6 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆136Updated this week
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆60Updated 4 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆96Updated last month
• molecularinformatics / roshambo
  ☆59Updated 2 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• abeebyekeen / CHAPERONg
  CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
  ☆35Updated 2 months ago
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆51Updated 3 weeks ago
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆26Updated 5 months ago
• PatWalters / workshop
  ☆62Updated 3 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆22Updated 3 weeks ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated last week
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆50Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 2 weeks ago