Molecular Modelling and Small Molecules as Drug Candidates

In today's science, computer experiments are becoming increasingly important. Virtual experimentation in silico as a tool for interpolating between laboratory experiments and theory has become possible due to the advent of high-performance computing. Molecular modelling leads to the creation of a pharmacophore, or a family of molecules meant to be similar to a known active structure, which is used to guide the synthesis process.

A small molecule is a low molecular weight (900 daltons) organic substance that can regulate a biological process and has a size on the order of 1 nm in the domains of molecular biology and pharmacology. Small molecules contribute to a large number of medications. In pharmacology, the word "small molecule" refers to molecules that bind to specific biological macromolecules and serve as effectors, changing the target's activity or function. Small molecules can serve as cell signaling molecules, medications in medicine, pesticides in agriculture, and a range of other biological activities or applications.

• Lead identification and optimization
• Cheminformatics
• Computational Drug Design Methods
• Computational Biology and Bioinformatics
• Conformational Analysis and Activity Profiling
• 3d Pharmacophores
• Active-To-Hit
• Hit-To-Lead
• Mechanisms of Action for Small Molecules