Accelerating Molecular Docking using Machine Learning Methods

Abdulsalam Y. Bande, Sefer Baday*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Virtual screening (VS) is one of the well-established approaches in drug discovery which speeds up the search for a bioactive molecule and, reduces costs and efforts associated with experiments. VS helps to narrow down the search space of chemical space and allows selecting fewer and more probable candidate compounds for experimental testing. Docking calculations are one of the commonly used and highly appreciated structure-based drug discovery methods. Databases for chemical structures of small molecules have been growing rapidly. However, at the moment virtual screening of large libraries via docking is not very common. In this work, we aim to accelerate docking studies by predicting docking scores without explicitly performing docking calculations. We experimented with an attention based long short-term memory (LSTM) neural network for an efficient prediction of docking scores as well as other machine learning models such as XGBoost. By using docking scores of a small number of ligands we trained our models and predicted docking scores of a few million molecules. Specifically, we tested our approaches on 11 datasets that were produced from in-house drug discovery studies. On average, by training models using only 7000 molecules we predicted docking scores of approximately 3.8 million molecules with R2 (coefficient of determination) of 0.77 and Spearman rank correlation coefficient of 0.85. We designed the system with ease of use in mind. All the user needs to provide is a csv file containing SMILES and their respective docking scores, the system then outputs a model that the user can use for the prediction of docking score for a new molecule.

Original languageEnglish
Article numbere202300167
JournalMolecular Informatics
Issue number6
Publication statusPublished - Jun 2024

Bibliographical note

Publisher Copyright:
© 2024 The Authors. Molecular Informatics published by Wiley-VCH GmbH.


  • machine learning
  • molecular docking
  • protein-ligand interaction
  • virtual screening


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