Alternatives and similar repositories for QSAR-DrugDiscovery-with-RDkit

Users that are interested in QSAR-DrugDiscovery-with-RDkit are comparing it to the libraries listed below

• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 4 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
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• pb3lab / workshops
  Workshops on Computational Biology organized by our lab
  ☆10Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• Muzatheking12 / MzDOCK
  MzDOCK - An Automated GUI based pipeline for Molecular Docking
  ☆24Updated 3 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆18Updated 6 years ago
• PhilippJunk / homelette
  A unified and modular interface to homology modelling software
  ☆11Updated 2 years ago
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆21Updated 3 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• Zuttergutao / GMXAnalysis
  For the purpose of post progressing of MD carried by gromacs
  ☆22Updated 5 months ago
• DeltaGroupNJUPT / QuickVina2-GPU
  A heterogeneous OpenCL implementation of QuickVina2
  ☆14Updated 2 years ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 5 years ago
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆20Updated 3 months ago
• srijitseal / PKSmart
  PKSmart: Predicting PK properties using Chemical Structures
  ☆18Updated 3 months ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆16Updated last year
• inpacdb / PepVis
  Peptide Virtual Screening Pipeline
  ☆12Updated 6 years ago
• pritampanda15 / Molecular-Dynamics
  Self explained tutorial for molecular dynamics simulation using gromacs
  ☆40Updated last year
• GIST-CSBL / HoTS
  HoTS: Sequence-based prediction of binding regions and drug-target interactions.
  ☆28Updated 3 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆27Updated 5 months ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆17Updated last year
• zqfang / drugai
  Graph Neural Networks for Drug Efficacy Prediction
  ☆11Updated 3 years ago
• Team-SKI / Publications
  Supporting Information of Publications
  ☆14Updated 6 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆17Updated 5 years ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year
• CADD-SC / ADMET_Prediction_Models
  ☆13Updated 6 months ago