Alternatives and similar repositories for B3clf

Users that are interested in B3clf are comparing it to the libraries listed below

• cyclica / deriver
  ☆11Updated 2 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• ecrl / alvadescpy
  A Python wrapper for alvaDesc software
  ☆10Updated 11 months ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆16Updated 5 years ago
• Degiacomi-Lab / JabberDock
  protein docking using a density-based descriptor for atoms charge and dynamics
  ☆14Updated 2 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆64Updated last week
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆14Updated 2 years ago
• larngroup / De-Novo-Drug-Design
  Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
  ☆14Updated 4 years ago
• hocinebib / PisaPy
  Python code to automatically interact with PDBePISA web server
  ☆11Updated 3 years ago
• floWneffetS / tutorial_dcTMD
  Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
  ☆10Updated last year
• phi-grib / flame
  Modeling framework for eTRANSAFE project
  ☆13Updated last month
• arashtayyebi / prediction-of-water-solubility
  Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
  ☆12Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 10 months ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• kmansouri / QSAR-ready
  Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
  ☆22Updated 11 months ago
• ADicksonLab / flexibletopology
  ML-based molecular representation models using PyTorch
  ☆12Updated last month
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• weitse-hsu / REMD_analysis
  A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
  ☆12Updated 2 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆20Updated 3 years ago
• ETHmodlab / molgrad
  Coloring molecules with explainable artificial intelligence
  ☆16Updated 4 years ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 3 years ago
• DGadaleta88 / data_curation_workflow
  ☆12Updated 9 months ago