Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2‑Acylpyrrole Derivatives [Dataset]
1 table. -- ChEMBL dataset used to train and validate the model, compounds codes, SMILE codes, preclinical assay conditions, observed values, predicted classifications, probabilities, etc.
| Autores: | , , , , , , , , |
|---|---|
| Tipo de recurso: | conjunto de datos |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/331583 |
| Acceso en línea: | http://hdl.handle.net/10261/331583 |
| Access Level: | acceso abierto |
| Palabra clave: | Potential target proteins Friendly interface making Relative biological activity 700 activity scores Antileishmanial compound candidates 5bd 5bc Obtain ifptml models Different ml algorithms b 50 Leishmanicidal activity vs Vitro Leishmania Antileishmanial hits Throughput screening Svm ), rf ), Random forests Performed calculating One strategy Logistic regression Large space j774 cells General models Evaluated finding Computational high Chembl dataset Cell lines Approximately 6 87 μm 28 derivatives 100 μg |
| Sumario: | 1 table. -- ChEMBL dataset used to train and validate the model, compounds codes, SMILE codes, preclinical assay conditions, observed values, predicted classifications, probabilities, etc. |
|---|