Computational chemistry is a discipline of chemistry that uses theoretical chemistry assumptions to real-world chemical problems by introducing them into efficient computer programs that compute the structural and electronic and of molecules and solids. Structure (i.e., specific positions of constituent atoms), energy and interaction energy, charge transfer rate, dipole and higher multipole moments, oscillator frequencies, chemical reactivity and other optical properties, and interactions with other atoms are all illustrations of such properties. This theoretical field is employed to discuss any other fields of research that correspond with computer science and chemistry. This computational field involves many programs that utilized to conduct structural optimization of molecules through Gaussian 6.016 software. There are many functionals to undergo optimization without restrained symmetry.
High-throughput screening (HTS):
High-throughput screening is a drug development technique that involve computerized diagnostics of several chemical and biochemical molecules against molecular site. In medicinal field, HTS techniques are widely utilized to rapidly determine the biological functionality of variety of compounds, specifically drugs and pharmaceutics through automation and computers. These drugs speed up the phenomenon of target identification by enabling compound libraries to be screened quickly and cost-effectively on a huge scale.
The fundamental purpose of HTS is to find compounds that influence target site in particular way using compound library tests. This can be attained by make use of liquid processing devices, plate sensors and many other computer programs for data interpretation and instrument management. Furthermore, this computerized technique do not detect any pharmaceutical compound because multiple properties like development of a novel drug cannot be evaluated through HTS. In addition to this, this screening technique do not detect toxicity level in biological compounds. Alternatively, HTS affect target in effective way to recognize leads and give suggestions to enhance their functionality. Therefore, HTS studies provide us a platform in drug developmental process in subsequent steps such as drug designing and role of specific biological compound.