Alternatives and similar repositories for PKSmart

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

• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆33Updated 2 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆18Updated last month
• Abdulk084 / CardioTox
  ☆22Updated 10 months ago
• lhm30 / PIDGINv3
  Protein target prediction using random forests and reliability-density neighbourhood analysis
  ☆41Updated 5 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 7 months ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆20Updated last year
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 3 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• srijitseal / hermessmiles
  A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …
  ☆16Updated 6 months ago
• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆23Updated 3 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆42Updated last week
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆20Updated 3 years ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• Novartis / MoaBox
  A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly
  ☆17Updated 5 years ago
• lhm30 / PIDGINv2
  PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)
  ☆31Updated 6 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• mathcom / COMA
  COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses
  ☆18Updated 2 years ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆29Updated 3 months ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year