Alternatives and similar repositories for drugai

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

• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆14Updated 3 years ago
• mahan-fcb / DSResSol
  DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks
  ☆10Updated last year
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆14Updated 5 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆19Updated 2 months ago
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• Zuttergutao / GMXAnalysis
  For the purpose of post progressing of MD carried by gromacs
  ☆22Updated 5 months ago
• GIST-CSBL / HoTS
  HoTS: Sequence-based prediction of binding regions and drug-target interactions.
  ☆28Updated 3 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 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
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• ahmetrifaioglu / DEEPScreen
  Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds
  ☆10Updated 5 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 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
• smog-server / OpenSMOG
  OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
  ☆12Updated last month
• Merck / PepSeA
  ☆27Updated 4 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆16Updated 5 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆18Updated 3 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• ncats / herg-ml
  ☆17Updated 2 years ago
• PhilippJunk / homelette
  A unified and modular interface to homology modelling software
  ☆11Updated 2 years ago
• samgoldman97 / enz-pred
  ☆17Updated 3 years ago
• shiwentao00 / Pocket2Drug
  Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
  ☆21Updated 3 years ago
• djmaity / md-davis
  MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
  ☆17Updated 9 months ago
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆15Updated 2 years ago
• SMVDGroup / SCORCH
  Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…
  ☆17Updated 3 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago