Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors
| Autor: | Tomasz Cierpicki, Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny, Jolanta Grembecka |
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| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Quantum chemical Lineage (genetic) 010304 chemical physics Proteinase inhibitor Solvation Interaction energy Computational biology 01 natural sciences Small molecule 03 medical and health sciences 030104 developmental biology MIXED LINEAGE LEUKEMIA 0103 physical sciences Physical and Theoretical Chemistry Multipole expansion Mathematics |
| Zdroj: | Theoretical Chemistry Accounts. 137 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-018-2350-9 |
| Popis: | Numerous empirical scoring schemes are arbitrary, yielding contradictory results for different protein inhibitor families. This study is aimed to validate the predictive potential of alternative nonempirical model of inhibitory activity based on first principle quantum chemical results for new class of small molecules targeting the menin-mixed lineage leukemia (MLL) interaction. Presented nonempirical interaction energy model comprising long-range electrostatic multipole and approximate dispersion terms is universal and computationally affordable, outperforming a number of commonly used empirical scoring functions, especially when combined with analysis of solvation energy. |
| Databáze: | OpenAIRE |
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