Our comprehensive computational chemistry services offer a wide range of solutions to meet your needs, including but not limited to: - Pharmacophore and shape-based compound screening - Ligand-based drug design - Scaffold hopping - Design of screening fragment library - QSAR analysis and optimization Computational chemistry is central to structure-based drug design. It constitutes the basis of virtual screening (in silico screening) of fragment and drug-like compound libraries, ligand docking, and scoring. Once hits are identified in the intial screening, computational chemistry methods are used at all subsequent stages, including hit expansion, hit-to-lead generation, and lead optimization. Docking and scoring are used in combination with pharmacophore- and shape-based methods, as well as quantitative structure-activity relationships (QSAR) analysis, to assess and compare the efficiency of the new compounds (design-make-test-analyze cycle). Other methods, such as scaffold hopping and ligand-based approaches, can also be used to identify new potential binders. These tools significantly accelerate the drug discovery process. When screening compounds in silico, we use a proprietary virtual library containing millions of purchasable compounds that have already been filtered to remove reactive groups and excessively lipophilic molecules. Our computational chemistry team closely collaborates with the medicinal chemistry, X-ray crystallography, and NMR spectroscopy teams throughout our fragment-based drug design process. This collaboration effectively advances the project from hit identification to structure-based hit expansion, structure-based hit-to-lead optimization, lead generation, and candidate drug nomination.
