Alternatives and similar repositories for Computational-ADME

Users that are interested in Computational-ADME are comparing it to the libraries listed below

• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• molecularinformatics / roshambo
  ☆92Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆53Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆79Updated 9 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated 2 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 11 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆92Updated 10 months ago
• DrugBud-Suite / CADD_Vault
  ☆63Updated 10 months ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆85Updated 3 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆93Updated 4 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆82Updated 2 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆69Updated last year
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆79Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆82Updated 2 years ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆88Updated last week
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆87Updated 6 months ago
• coleygroup / del_qsar
  ☆32Updated 3 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆156Updated 2 years ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆97Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆119Updated last year
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆130Updated 5 months ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆60Updated 4 months ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆97Updated 3 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆54Updated 11 months ago