Artificial intelligence methods for molecular property prediction
Abstract/Contents
- Abstract
- This dissertation covers work discussed in the following papers: "Spatial Graph Convolutions for Drug Discovery" describes new deep neural network architectures for modeling drug-receptor interactions. We argue that the future of predicting the interactions between a drug and its prospective target demands more than simply applying deep learning algorithms from other domains, like vision and natural language, to molecules. "Machine Learning Harnesses Molecular Dynamics to Discover New Opioid Chemotypes" describes an algorithm that leverages protein motion to enrich the search for active molecules. We then applied the method to find a new chemical scaffold that we experimentally verified is an agonist for the μ Opioid Receptor. "Kinetic Machine Learning Unravels Ligand-Directed Conformational Change of Opioid Receptor" describes differential pathways of deactivation and differential conformational states sampled by the μ Opioid Receptor in response to different opioid ligands.
Description
| Type of resource | text |
|---|---|
| Form | electronic resource; remote; computer; online resource |
| Extent | 1 online resource. |
| Place | California |
| Place | [Stanford, California] |
| Publisher | [Stanford University] |
| Copyright date | 2018; ©2018 |
| Publication date | 2018; 2018 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Author | Feinberg, Evan N |
|---|---|
| Degree supervisor | Pande, Vijay |
| Thesis advisor | Pande, Vijay |
| Thesis advisor | Dror, Ron, 1975- |
| Thesis advisor | Kobilka, Brian K |
| Thesis advisor | Shamloo, Mehrdad, 1966- |
| Degree committee member | Dror, Ron, 1975- |
| Degree committee member | Kobilka, Brian K |
| Degree committee member | Shamloo, Mehrdad, 1966- |
| Associated with | Stanford University, Biophysics Program. |
Subjects
| Genre | Theses |
|---|---|
| Genre | Text |
Bibliographic information
| Statement of responsibility | Evan N. Feinberg. |
|---|---|
| Note | Submitted to the Biophysics Program. |
| Thesis | Thesis Ph.D. Stanford University 2018. |
| Location | electronic resource |
Access conditions
- Copyright
- © 2018 by Evan N. Feinberg
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