A physicochemical property-based desirability scoring scheme for fragment-based drug discovery was developed for class A aminergic GPCR targeted fragment libraries. Physicochemical property distributions of known aminergic GPCR-active fragments from the ChEMBL database were examined and used for a desirability function-based score. Property-distributions such as log D (at pH 7.4), PSA, pKa (str...

Physical chemistry is the branch of chemistry that establishes and develops the principles of the subject in terms of the underlying concepts of physics and the language of mathematics. Its concepts are used to explain and interpret observations on the physical and chemical properties of matter. Physical chemistry is essential for developing and interpreting the techniques used to determine str...

Lipophilicity is a key physicochemical property that plays a critical role in determining ADMET properties and the overall suitability of drug candidates. Increasing evidence suggests that control of physicochemical properties like lipophilicity, within a defined optimal range, can improve compound quality and the likelihood of therapeutic success. Particular attention to this optimum region of...