ResourceLab Automation
Property-Based Optimization of Pharmaceutical Lead Compounds
29 May 2025In this application note, Advanced Chemistry Development, Inc., (ACD/Labs) works through a published lead optimization example to demonstrate how the ACD/Structure Design Engine can assist in early discovery.
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Software PlatformsSoftware platforms are useful for various stages of laboratory experiments from data collection to data storage and processing. For instance lab software is available for system control, data management, data analysis and qualification / validation.Discovery SoftwareComputational techniques used in both the chemistry and biology aspects of drug discovery, for data acquisition, processing and storage. Software is used for analysis of pathways, target identification, genomics, proteomics, modelling, lead identification, compound analysis and drug modelling among many others. Development SoftwareComputational techniques used in both the chemistry and biology aspects of drug development, for data acquisition, data analysis, processing and storage. Software is used for analysis of ADME results, toxicology, clinical trials and regulatory processes. Lead OptimizationLead optimization is a phase in the drug discovery process. A lead is a compound that has demonstrated desired biological effects on a target. Optimization involves making chemical modifications to the structure in order to generate analogues of the original compound, which have higher potency and safety profiles.ADME