Integrating structure- and ligand-based modeling in drug discovery
Abstract/Contents
- Abstract
- Most drugs are small molecules that act by binding to proteins and thereby influencing their function. Computational approaches for modeling interactions between small molecule ligands and proteins promise to make drug discovery more efficient and enable the design of unprecedented therapeutics. Existing approaches can be categorized into two groups based on the kind of information they use about the target protein: the 3D structure of the target or experimental measurements of the activities of other small molecules at the target. I present a series of novel methods that synergistically integrate these two sorts of information, providing better predictions than is possible with either alone. I also describe how we used structural modeling in combination with experimental measurements to understand molecular mechanisms determining the safety profiles of opioid drugs.
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 | 2023; ©2023 |
| Publication date | 2023; 2023 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Author | Paggi, Joseph M |
|---|---|
| Degree supervisor | Dror, Ron, 1975- |
| Thesis advisor | Dror, Ron, 1975- |
| Thesis advisor | Chen, James Kenneth |
| Thesis advisor | Ré, Christopher |
| Degree committee member | Chen, James Kenneth |
| Degree committee member | Ré, Christopher |
| Associated with | Stanford University, School of Engineering |
| Associated with | Stanford University, Computer Science Department |
Subjects
| Genre | Theses |
|---|---|
| Genre | Text |
Bibliographic information
| Statement of responsibility | Joseph M Paggi. |
|---|---|
| Note | Submitted to the Computer Science Department. |
| Thesis | Thesis Ph.D. Stanford University 2023. |
| Location | https://purl.stanford.edu/zt608ns6262 |
Access conditions
- Copyright
- © 2023 by Joseph M Paggi
- License
- This work is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported license (CC BY-NC).
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