Drug Discovery Using Generative AI / (Record no. 614844)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 01408nam a22001577a 4500 |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 610 |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Razzaq, Ayesha |
| 245 ## - TITLE STATEMENT | |
| Title | Drug Discovery Using Generative AI / |
| Statement of responsibility, etc. | Ayesha Razzaq |
| 264 ## - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Place of production, publication, distribution, manufacture | Islamabad : |
| Name of producer, publisher, distributor, manufacturer | SMME- NUST; |
| Date of production, publication, distribution, manufacture, or copyright notice | 2025. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 104p. |
| Other physical details | Soft Copy |
| Dimensions | 30cm |
| 500 ## - GENERAL NOTE | |
| General note | This study investigated application of the Conditional Variational Autoencoder (CVAE)<br/>for de novo molecular designing focusing on three targets : Cyclin-dependent kinase 2<br/>(CDK2),Peroxisome Proliferator Activator Receptor-gamma (PPAR-gamma),Dipeptide<br/>peptidase 4 (DPP-4). SMILES-based molecular representations is coupled with the<br/>physicochemical properties such as molecular weight, logP, hydrogen bond<br/>donors/acceptors, TPSA, and rotatable bonds. CVAE is trained to encode the meaningful<br/>lower-dimensional latent space representation of compounds. The resulting molecules are<br/>also checked for drug-likeness(QED ,SA), novelty,uniqueness and other metrics i.e.<br/>binding affinity using computational screening pipelines. SMILES format of the<br/>structural outputs were converted to SDF and PDB files and docked against targets in<br/>PyRx and binding interactions are analyzed in Discovery Studio. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | MS Biomedical Engineering (BME) |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Supervisor : Dr. Khawaja Fahad Iqbal |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="http://10.250.8.41:8080/xmlui/handle/123456789/55104">http://10.250.8.41:8080/xmlui/handle/123456789/55104</a> |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | |
| Koha item type | Thesis |
| Withdrawn status | Permanent Location | Current Location | Shelving location | Date acquired | Full call number | Barcode | Koha item type |
|---|---|---|---|---|---|---|---|
| School of Mechanical & Manufacturing Engineering (SMME) | School of Mechanical & Manufacturing Engineering (SMME) | E-Books | 09/24/2025 | 610 | SMME-TH-1176 | Thesis |