| Chapter title |
Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach
|
|---|---|
| Chapter number | 1 |
| Book title |
Computational Toxicology
|
| Published in |
Methods in molecular biology, January 2018
|
| DOI | 10.1007/978-1-4939-7899-1_1 |
| Pubmed ID | |
| Book ISBNs |
978-1-4939-7898-4, 978-1-4939-7899-1
|
| Authors |
Francesca Grisoni, Davide Ballabio, Roberto Todeschini, Viviana Consonni, Grisoni, Francesca, Ballabio, Davide, Todeschini, Roberto, Consonni, Viviana |
| Abstract |
Molecular descriptors capture diverse parts of the structural information of molecules and they are the support of many contemporary computer-assisted toxicological and chemical applications. After briefly introducing some fundamental concepts of structure-activity applications (e.g., molecular descriptor dimensionality, classical vs. fingerprint description, and activity landscapes), this chapter guides the readers through a step-by-step explanation of molecular descriptors rationale and application. To this end, the chapter illustrates a case study of a recently published application of molecular descriptors for modeling the activity on cytochrome P450. |
Mendeley readers
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 88 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 15 | 17% |
| Student > Master | 12 | 14% |
| Student > Bachelor | 11 | 13% |
| Researcher | 7 | 8% |
| Student > Doctoral Student | 6 | 7% |
| Other | 11 | 13% |
| Unknown | 26 | 30% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 26 | 30% |
| Pharmacology, Toxicology and Pharmaceutical Science | 9 | 10% |
| Biochemistry, Genetics and Molecular Biology | 8 | 9% |
| Chemical Engineering | 4 | 5% |
| Computer Science | 3 | 3% |
| Other | 8 | 9% |
| Unknown | 30 | 34% |