Gianluca Sforna

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One of the most important physicochemical properties of a molecule is pKa. It is known that two parameters imperative in ADME profiling, solubility, and lipophilicity are governed by pKa, and receptor binding can be influenced by pKa. Because most drugs are ionized in physiological conditions, pKa is particularly relevant to medicinal chemistry. Despite the(More)
Tautomeric rearrangements affect the results of cheminformatics applications that depend on the knowledge of the 2D or 3D structure of a compound, such as tools for database searches, fingerprint generation, virtual screening, and physical-chemical properties prediction. In this paper we present TauThor, a tool to enumerate tautomers and predict tautomer(More)
Improving the ADME profile of drug candidates is a critical step in lead optimization, and because pKa affects most ADME properties such as lipophilicity, solubility, and metabolism, it is extremely advantageous to predict pKa in order to guide the design of new compounds. However, accurately (<0.5 log units) predicting pKa by empirical methods can be(More)
In the process of drug discovery the lead-identification phase may be critical due to the likely poor safety profile of the candidates, causing the delay or even the abandonment of a certain project. Nowadays, combining molecular modeling and in vivo cellular evaluation can help to identify compounds with an enhanced safety profile. Previously, two(More)
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