Emanuela Gancia

MS-WHIM Scores for Amino Acids:  A New 3D-Description for Peptide QSAR and QSPR Studies

Andrea Zaliani, Emanuela Gancia · Journal of Chemical Information and Computer Sciences · 1999 · 155 citations

Pharmacy, Biochemistry, Medicinal Chemistry +17

Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.

Benjamin G. Tehan, Edward J. Lloyd, Margaret G. Wong et al. · Quantitative Structure-Activity Relationships · 2002 · 122 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Outstanding challenges in protein–ligand docking and structure‐based virtual screening

Bohdan Waszkowycz, David E. Clark, Emanuela Gancia · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 121 citations

Pharmacy, Biophysics, Medicinal Chemistry +11

8-Fluoroimidazo[1,2-a]pyridine: Synthesis, physicochemical properties and evaluation as a bioisosteric replacement for imidazo[1,2-a]pyrimidine in an allosteric modulator ligand of the GABAA receptor

Alexander C. Humphries, Emanuela Gancia, Myra T. Gilligan et al. · Bioorganic & Medicinal Chemistry Letters · 2006 · 115 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +17

MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids

Gianpaolo Bravi, Emanuela Gancia, Paolo Mascagni et al. · Journal of Computer-Aided Molecular Design · 1997 · 113 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17