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.
Grisoni, F., Ballabio, D., Todeschini, R., Consonni, V. (2018). Molecular Descriptors for Structure-Activity Applications: A Hands-On Approach. In Computational Toxicology. Methods in Molecular Biology (pp. 3-53). Humana Press [10.1007/978-1-4939-7899-1_1].
Molecular Descriptors for Structure-Activity Applications: A Hands-On Approach
Grisoni, F
;Ballabio, D;Todeschini, R;Consonni, V
2018
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.
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