Simone Sciabola
Pfizer
50 Papers
195 Citations
Simone Sciabola is an academic researcher from Pfizer. The author has contributed to research in topics: Virtual screening & Biology. The author has an hindex of 18, co-authored 46 publications. Previous affiliations of Simone Sciabola include Biogen Idec & University of Perugia.
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Papers
From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design.
Miha Skalic,Davide Sabbadin,Boris Sattarov,Simone Sciabola,Gianni De Fabritiis,Gianni De Fabritiis +5 more
TL;DR: A generative adversarial network is proposed to generate, rather than search, diverse three-dimensional ligand shapes complementary to the pocket to enable directly structure-based de novo drug design.
127
High Throughput Method for the Indirect Detection of Intramolecular Hydrogen Bonding
Gilles H. Goetz,William Farrell,Marina Shalaeva,Simone Sciabola,Dennis P. Anderson,Jiangli Yan,Laurence Philippe,Michael J. Shapiro +7 more
TL;DR: A supercritical fluid chromatography method was developed for the detection of intramolecular hydrogen bonds in pharmaceutically relevant molecules and correlates chromatographic retention with the exposed polarity of a molecule.
93
A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
David Stroebel,Derek L. Buhl,John D. Knafels,Pranab K. Chanda,Michael Eric Green,Simone Sciabola,Laetitia Mony,Pierre Paoletti,Jayvardhan Pandit +8 more
TL;DR: X-ray crystallography shows that EVT-101, a GluN2B antagonist structurally unrelated to the classic phenylethanolamine pharmacophore, binds at the same GLUN1/GluN 2B dimer interface as ifenprodil but adopts a remarkably different binding mode involving a distinct subcavity and receptor interactions.
89
High-throughput biochemical kinase selectivity assays: panel development and screening applications.
Amy Card,Chris Caldwell,Hyunsuk Min,Bina Lokchander,Hualin Xi,Simone Sciabola,Ajith V. Kamath,Susan L. Clugston,William R. Tschantz,Leyu Wang,Deborah J. Moshinsky +10 more
TL;DR: The development, validation, and utilization of a biochemical kinase assay panel for the selectivity profiling of inhibitors, developed as 29 radiometric Flashplate™ assays, and then an initial 13 were transitioned to a nonradiometric Caliper mobility shift assay format.
46
Comparison of ligand-based and structure-based 3D-QSAR approaches: a case study on (aryl-)bridged 2-aminobenzonitriles inhibiting HIV-1 reverse transcriptase.
TL;DR: Present data prove the validity of the ligand-based GRIND approach and show slight superiority of the structure-based approach in terms of fitting and prediction.
45