Computational medicinal chemistry: part II

Medicinal and Computational Chemistry Dept

Medicinal and Computational Chemistry Dept

Medicinal and Computational Chemistry Dept

Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds

Aim Extending and generalizing the computational concept of analog series-based (ASB) scaffolds. Materials & methods Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated. Results More than 20,000 second-gener...

Part II Computational Intelligence Algorithms