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QSAR modeling based on conformation ensembles using a multi-instance learning approach

This repository containes the Python source code from paper "QSAR modeling based on conformation ensembles using a multi-instance learning approach"

Overview

Our research focuses on the application of Multi-Instance Learning (MIL) in QSAR modeling. In Multi-Instance Learning, each training object is represented by several feature vectors (bag) and a label. In our implementation, an example (i.e., a molecule) is presented by a bag of instances (i.e., a set of conformations), and a label (a bioactivity value) is available only for a bag (a molecule), but not for individual instances (conformations). Both traditional MI algorithms and MI deep neural networks were used for model building.

Installation

This code requires the installation of the following packages:

  • joblib
  • numpy
  • pandas
  • scikit-learn
  • pytorch
  • torch-optimizer
  • rdkit
  • networkx

All packages can be installed using conda. Neural networks can be trained with CPU or GPU.

How To Use

The datasets folder contains 175 datasets on ligand bioactivity extracted from ChEMBL. These datasets were used to build and compare 2D and 3D models.

The miqsar contains scripts for conformer generation, calculation of 2D and 3D descriptors, and implementation of Multi-Instance machine learning algorithms. This folder also includes the file utils.py, which contains supporting scripts for demonstrtation of model building process in example.ipynb.

The example.ipynb is a jupyter notebook with some details and code to perform modeling.

Citation

If you use this code, please cite our source paper:

@article{Zankov2021,
author = {Zankov, Dmitry V. and Matveieva, Mariia and Nikonenko, Aleksandra V. and Nugmanov, Ramil I. and Baskin, Igor I. and Varnek, Alexandre and Polishchuk, Pavel and Madzhidov, Timur I.},
doi = {10.1021/acs.jcim.1c00692},
issn = {1549-9596},
journal = {Journal of Chemical Information and Modeling},
month = {sep},
pages = {acs.jcim.1c00692},
title = {{QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach}},
url = {https://pubs.acs.org/doi/10.1021/acs.jcim.1c00692},
year = {2021}
}