Alternatives and similar repositories for COVID-19-Drug-Discovery

Users that are interested in COVID-19-Drug-Discovery are comparing it to the libraries listed below

• isidroc / RDkitTutorial
  Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…
  ☆14Updated 10 years ago
• volkamerlab / ai_in_medicine
  ☆36Updated 3 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 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
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 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 4 years ago
• marcossantanaioc / De_novo_design_SARSCOV2
  Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…
  ☆14Updated 2 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆30Updated 9 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• Muzatheking12 / MzDOCK
  MzDOCK - An Automated GUI based pipeline for Molecular Docking
  ☆18Updated 4 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• larngroup / De-Novo-Drug-Design
  Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
  ☆13Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆18Updated 4 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• UCL / Open_Docking_Lab_Handbook
  A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.
  ☆22Updated 2 years ago
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 2 years ago
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆14Updated 7 years ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 4 years ago
• XinhaoLi74 / Hierarchical-QSAR-Modeling
  ☆31Updated 5 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆14Updated 2 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• iwatobipen / chemo_info
  ☆31Updated 2 months ago