Alternatives and similar repositories for SMILESbasedSimilarityKernels

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

• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• ml-jku / lsc
  Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
  ☆35Updated 5 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆31Updated 9 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆17Updated 5 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 5 years ago
• isidroc / RDkitTutorial
  Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…
  ☆14Updated 11 years ago
• Team-SKI / Publications
  Supporting Information of Publications
  ☆14Updated 6 years ago
• lhm30 / PIDGINv2
  PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
  ☆31Updated 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
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• cansyl / MDeePred
  Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery
  ☆28Updated 4 years ago
• jyasonik / MoleculeMO
  Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
  ☆18Updated 6 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
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated 2 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆18Updated 3 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 4 years ago
• ETHmodlab / molgrad
  Coloring molecules with explainable artificial intelligence
  ☆16Updated 4 years ago
• lhm30 / PIDGINv3
  Protein target prediction using random forests and reliability-density neighbourhood analysis
  ☆41Updated 5 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• yifang000 / QADD
  De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment
  ☆14Updated 2 years ago
• xiaotaw / chembl
  Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.
  ☆15Updated 7 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 3 years ago
• bigchem / retrosynthesis
  Applying deep neural networks for retrosynthesis tasks
  ☆37Updated 5 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• MahaThafar / Drug-Target-Interaction-Prediciton-Method
  This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…
  ☆27Updated 4 years ago
• i-Molecule / bitenet
  Spatiotemporal identification of druggable binding sites using deep learning
  ☆22Updated 4 years ago
• LBBSoft / DeepCDA
  DeepCDA
  ☆15Updated 5 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 6 years ago
• ncats / herg-ml
  ☆17Updated 3 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated last month