Alternatives and similar repositories for DrugDesign

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

• FredrikSvenssonUK / tox21_conformal
  ☆12Updated 4 years ago
• tongxiaochu / BBB_uncertainty_project
  Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation
  ☆12Updated 3 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
• SheffieldChemoinformatics / molsg
  ☆11Updated 6 years ago
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• ncats / ld50-multitask
  Official repository for multitask deep learning models.
  ☆20Updated 5 years ago
• pb3lab / workshops
  Workshops on Computational Biology organized by our lab
  ☆10Updated last year
• OpenSourceMycetoma / Series-1-Fenarimols
  Open Source Mycetoma's First Series of Molecules
  ☆10Updated 3 months ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• edbeard / pyosra
  Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver
  ☆10Updated 5 years ago
• Guannan1900 / GraphDTI
  ☆12Updated 4 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
• AstraZeneca / hsqc_structure_elucidation
  Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …
  ☆17Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆24Updated 2 years ago
• MingyuanXu / Tree-Invent
  Tree-Invent: A novel molecular generative model constrained with topological tree
  ☆13Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• Abdulk084 / CardioTox
  ☆22Updated last year
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆19Updated last year
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 3 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆21Updated 2 years ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 4 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆24Updated 3 years ago
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆21Updated 7 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago