Chapter 6 Selected Statistical Methods in QSAR Quantitative structure–activity relationships (QSARs) are predictive statistical models correlating one or more piece of response data about chemicals, with the information numerically encoded…
Chapter 7 Validation of QSAR Models Validation has been recognized as one of the decisive steps for checking the robustness, predictability, and reliability of any quantitative structure–activity relationship (QSAR) model…
Chapter 10 Other Related Techniques With the advances in computational resources, there is an increasing urge among the computational researchers to make the in silico approaches fast, convenient, reproducible, acceptable,…
Chapter 11 SAR and QSAR in Drug Discovery and Chemical Design—Some Examples Different in silico molecular modeling techniques innovate the process of developing new chemical entities with desired properties of…
Chapter 5 Computational Chemistry The expansion of theoretical chemistry and molecular modeling analysis has been assisted by advanced computational platforms. Computers not only can be used to solve complex chemical…
Chapter 9 Newer QSAR Techniques Quantitative structure–activity relationship (QSAR) analysis has speeded up the lead optimization process by multiple degrees in the last two decades. QSAR as a tool is…
Chapter 8 Introduction to 3D-QSAR With the advancement of computational resources, there is a gradual uplifting of the used dimensions of quantitative structure–activity relationship (QSAR) descriptors. The two-dimensional (2D) and…
Chapter 12 Future Avenues Apart from the conventional uses in drug discovery and predictive toxicology, the quantitative structure–activity relationship (QSAR) is finding its applications in new and emerging areas. Some…
