Small Molecules

Small Molecules

“Small molecules” is a vague term for all organic molecules with a molecular mass smaller than 600-800 Da. The term “small molecule” is intended to assure that these molecules are not being confused with large biomolecules, such as proteins, polysaccharids or other biopolymers. Small molecules are typically non-natural, synthetic or semi synthetic molecules and one of the most important class of pharmaceutics for the treatment of various diseases. The number of small molecules consisting of typical organic atoms (C, H, O, N, P) is estimated to be in the range of 1060 [1]. This vast number of chemical structures, that have the potential to become a drug for one or several indications, is a tremendous challenge and opportunity. To access as many of them, desirably with as less synthetic effort possible, is the goal of the medicinal chemist in the Drug Discovery & Design. Computational methods can help in selecting the most promising small molecules and tailor the perfect small molecule(s) for any given indication.

Drug discovery & design

The process of drug discovery and drug design is a time-consuming process with the goal of obtaining potent, yet safe and applicable drugs. It is typically an iterative process between a lead structure that is refined to yield the final drug and the pre-clinical ...

Virtual high-throughput screening

Drug discovery and development is very expensive and time-consuming process with multiple steps involved within the process starting from disease target identification and validation, hit to lead optimization and clinical tests and regulatory approval. ...

Protein-Ligand Interactions

Protein-ligand interaction studies are important for understanding the mechanisms of biological regulation, and they provide a theoretical basis for the design and discovery of new drug targets. To predict the Protein-Ligand interactions (PLIs), ...

Ligand Docking

Ligand docking is a computational method of determining how a drug-like small molecule (the ligand) interacts with a protein of interest. The Meiler lab leverages its expertise in RosettaLigand and other small molecule ...