Computational Chemistry

Making effective drugs by design

Computational chemistry expertise can significantly improve the efficiency of drug research. Using a comprehensive suite of software tools, including its proprietary LeadBuilder technology, Domainex offers a number of computational solutions, including:

• Protein modelling
• Selection of screening compounds from commercial sources
• High throughput in silico screening
• Substructure and similarity searching for analogues of hit compounds
• Library design to optimise structure-activity relationships and/or physicochemical properties
• Physicochemical and pharmacokinetic property prediction
• Small-molecule modelling, including conformational and pharmacophore analysis, and scaffold-morphing
• Design of chemical and biological databases