2/28/2024 0 Comments Molecular activity synonym![]() It should be kept in mind that computational methods do not replace medicinal chemistry domain knowledge. Coupled with in silico modifications of structures, one can easily prioritize large screening decks or even generate new compounds de novo and ascertain whether they belong to the SAR being studied or not. ![]() These methods allow one to build a variety of models to capture and encode one or more SARs, which can then be used to predict activities for new molecules. How does one rapidly identify the most promising series amongst them? In these scenarios, in silico methods allow rapid and efficient characterization of SARs. For example, in a primary HTS it is possible that one is faced with hundred of chemical series. While the intuition and experience of a medicinal chemist is vital to these efforts, the data generated by modern high throughput experimental techniques can overwhelm the capabilities of a single chemist. For example, most lead optimization projects will try and improve potency, reduce toxicity and ensure sufficient bioavailability, amongst other properties. Invariably, the development of a chemical series involves optimizing multiple physicochemical and biological properties simultaneously. Fundamentally, an understanding of the SAR for a set of molecules, allows one to rationally explore chemical space, which, in the absence of “sign posts” is essentially infinite. ![]() Working with SAR starts from identifying whether an SAR actually exists in a collection of molecules and their associated activities to trying to elucidate the details of one or more SARs and subsequently using that information to make structural modifications to optimize some property or activity. Structure-activity relationships (SAR) are key to many aspects of drug discovery, ranging from primary screening to lead optimization.
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