Prediction algorithms enable medicinal chemists to accurately calculate a multitude of physicochemical properties for their lead compound
Advanced Chemistry Development introduces a novel approach to property-based drug design using the suite of tools packaged within the newly released MedChem Advisor.
Building on its industry-leading physicochemical property prediction tools, ACD/Labs now presents medicinal chemists with a complete design studio to help them rapidly identify and assess which chemically relevant structural modifications will aid in the optimisation of a lead compound's molecular physical properties.
Prediction algorithms built into MedChem Advisor enable medicinal chemists to accurately calculate a multitude of physicochemical properties for their lead compound, including logD, pKa, logP, and aqueous solubility.
The knowledge gained from this insight into the structure-property relationship of a compound provides a framework for considering structural modifications, and suggests where to begin searching for an ideal substituent.
MedChem Advisor contains four new databases that act as a brainstorming engine to identify what substituents or heterocycles might favourably modify a compound's physical properties. Containing compilations of popular heterocycles, as well as neutral, acidic, and basic organic substituents, these databases can be queried on a number of search parameters to identify similar topology, synthetic feasibility, and molecular stability. Each database record also indicates whether the substituent has appeared in a clinically evaluated compound.
"Many times, I've been asked to help chemists move beyond their specific physchem related challenges, rather than just report to them that they are stuck.
"With MedChem Advisor, years of medicinal chemistry intuition are available and systematised for everyone to use.
"Senior medicinal chemists will enjoy the diversity and range of substituent selections, synthetic chemists will benefit from the design methodology and specific suggestions, and educators will have an elegant way to communicate the fundamentals of physical organic chemistry as it pertains to pharmacokinetics," states Robert DeWitte, director of medicinal chemistry solutions for ACD/Labs.
MedChem Advisor also comes equipped with the award-winning chemical drawing and reporting software, ChemSketch, which facilitates the assessment of the retrieved substituents through structural redesign.
From the database, key substituents can be seamlessly transferred into ChemSketch where they are attached to the parent compound and subjected to a new series of predictions to ascertain whether improved drug-like properties have been achieved.
