Alternatives and similar repositories for asap-polaris-blind-challenge-examples:

Users that are interested in asap-polaris-blind-challenge-examples are comparing it to the libraries listed below

• schwallergroup / practical-programming-in-chemistry-exercises
  ☆21Updated 3 weeks ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated last month
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆36Updated last month
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆27Updated this week
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆37Updated 2 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆62Updated 3 months ago
• molecularinformatics / Computational-ADME
  ☆84Updated last year
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆48Updated 3 months ago
• matteoferla / Fragment-hit-follow-up-chemistry
  A collection of notebooks and scripts for the prediction of follow-up compounds in
  ☆11Updated 4 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆26Updated last year
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 8 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆37Updated last year
• molML / traversing_chem_space
  ☆22Updated 8 months ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆27Updated 9 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆46Updated this week
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆32Updated last month
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last month
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• MarieOestreich / DrugDiff
  ☆34Updated last month
• aivant / ShapeLinker
  ☆23Updated 11 months ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆17Updated 7 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• rdkit / PREFER
  ☆28Updated last year
• schwallergroup / fsscore
  ☆17Updated 9 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year