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Ústav organické chemie a biochemie
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Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys
Impressive Enrichment of Semiempirical Quantum Mechanics-Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys
Saltuk Mustafa Eyrilmez
Cemal Köprülüoglu
Jan Řezáč
Pavel Hobza
ChemPhysChem 2019 : Early View (2019).
This paper describes the excellent performance of a newly developed scoring function (SF), based on the semiempirical QM (SQM) PM6‐D3H4X method combined with the conductor‐like screening implicit solvent model (COSMO). The SQM/COSMO, Amber/GB and nine widely used SFs have been evaluated in terms of ranking power on the HSP90 protein with 72 biologically active compounds and 4469 structurally similar decoys. Among conventional SFs, the highest early and overall enrichment measured by EF1 and AUC% obtained using single‐scoring‐function ranking has been found for Glide SP and Gold‐ASP SFs, respectively (7, 75 % and 3, 76 %). The performance of other standard SFs has not been satisfactory, mostly even decreasing below random values. The SQM/COSMO SF, where P−L structures were optimised at the advanced Amber level, has resulted in a dramatic enrichment increase (47, 98 %), almost reaching the best possible receiver operator characteristic (ROC) curve. The best SQM frame thus inserts about seven times more active compounds into the selected dataset than the best standard SF.
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model
Alexandr Zaykov
P. Felkel
E. A. Buchanan
M. Jovanovic
R. W. A. Havenith
R. K. Kathir
R. Broer
Zdeněk Havlas
Josef Michl
Journal of the American Chemical Society - (-): Early View (2019).
General approach to 2-fluoroalkyl 1,3-azoles via the tandem ring opening and defluorinative annulation of N-fluoroalkyl-1,2,3-triazoles
Vladimir Motornov
Vojtěch Košťál
Athanasios Markos
Dominik Täffner
Petr Beier
Organic Chemistry Frontiers - (-): Early View (2019).
Preparation and redox properties of fluorinated 1,3-diphenylisobenzofurans
Jiří Kaleta
L. Šimková
A. Liška
Daniel Bím
Jenica M. L. Madridejos
Radek Pohl
Lubomír Rulíšek
Josef Michl
J. Ludvík
Electrochimica Acta 321 : 134659 (2019).
Cross-Linking/Mass Spectrometry Uncovers Details of Insulin-Like Growth Factor Interaction With Insect Insulin Binding Protein Imp-L2
P. Pompach
C. M. Viola
Jelena Radosavljević
Jingjing Lin
Jiří Jiráček
A. M. Brzozowski
Irena Selicharová
Frontiers in Endocrinology 10 : 695 (2019).

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