Utilization of fragments' libraries in design of organic molecules with the required properties is overviewed. Computational methods applied at different stages of drug design are considered: computer-aided creation of fragments' libraries, experimental and theoretical methods of fragments selection, generation of structures of organic molecules. Examples of drug-candidates that were designed using the fragments' libraries are presented.
Russian Chemical Reviews, 2012, 81 (2), 158–174.

We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems ranging from detailed interpretation of conventional vibronic spectra and calculation of radiative transition probabilities to direct simulations of dynamical (time-resolved) spectra and spectrochemical analysis of individual substances and mixtures. A number of specific examples and applications presented here show the potential of the semiempirical approach for predictive calculations of spectra and solution of inverse spectral problems. It is noteworthy that these advances provide computational insights into developing theories of photoinduced isomer transformations and nonradiative transitions in polyatomic molecules and molecular ensembles, theory of new methods for standardless quantitative spectral analysis.
Nova Science Publishers, New York, 2008