Matches in SemOpenAlex for { <https://semopenalex.org/work/W3018036610> ?p ?o ?g. }
- W3018036610 abstract "Today high-throughput docking is one of the most commonly used computational tools in drug lead discovery. While there has been an impressive methodological improvement in docking accuracy, docking scoring still remains an open challenge. Most docking programs are rooted in classical molecular mechanics. However, to better characterize protein-ligand interactions, the use of a more accurate quantum mechanical (QM) description would be necessary. In this work, we introduce a QM-based docking scoring function for high-throughput docking and evaluate it on 10 protein systems belonging to diverse protein families, and with different binding site characteristics. Outstanding results were obtained, with our QM scoring function displaying much higher enrichment (screening power) than a traditional docking method. It is acknowledged that developments in quantum mechanics theory, algorithms and computer hardware throughout the upcoming years will allow semi-empirical (or low-cost) quantum mechanical methods to slowly replace force-field calculations. It is thus urgently needed to develop and validate novel quantum mechanical-based scoring functions for high-throughput docking toward more accurate methods for the identification and optimization of modulators of pharmaceutically relevant targets." @default.
- W3018036610 created "2020-05-01" @default.
- W3018036610 creator A5026257448 @default.
- W3018036610 creator A5064868572 @default.
- W3018036610 date "2020-04-21" @default.
- W3018036610 modified "2023-10-17" @default.
- W3018036610 title "High-Throughput Docking Using Quantum Mechanical Scoring" @default.
- W3018036610 cites W1553149001 @default.
- W3018036610 cites W1965269517 @default.
- W3018036610 cites W1968319881 @default.
- W3018036610 cites W1983152947 @default.
- W3018036610 cites W1983371169 @default.
- W3018036610 cites W1985588649 @default.
- W3018036610 cites W1986240377 @default.
- W3018036610 cites W1988636074 @default.
- W3018036610 cites W1988744515 @default.
- W3018036610 cites W1993248675 @default.
- W3018036610 cites W2001205550 @default.
- W3018036610 cites W2008558900 @default.
- W3018036610 cites W2009423060 @default.
- W3018036610 cites W2013291622 @default.
- W3018036610 cites W2025006523 @default.
- W3018036610 cites W2027638447 @default.
- W3018036610 cites W2029087609 @default.
- W3018036610 cites W2032084435 @default.
- W3018036610 cites W2035672721 @default.
- W3018036610 cites W2038772855 @default.
- W3018036610 cites W2054027614 @default.
- W3018036610 cites W2055563809 @default.
- W3018036610 cites W2057185664 @default.
- W3018036610 cites W2057846043 @default.
- W3018036610 cites W2067484324 @default.
- W3018036610 cites W2071291656 @default.
- W3018036610 cites W2077556050 @default.
- W3018036610 cites W2078142106 @default.
- W3018036610 cites W2095719702 @default.
- W3018036610 cites W2105668062 @default.
- W3018036610 cites W2111278964 @default.
- W3018036610 cites W2121895929 @default.
- W3018036610 cites W2127760066 @default.
- W3018036610 cites W2134967712 @default.
- W3018036610 cites W2147715119 @default.
- W3018036610 cites W2158729922 @default.
- W3018036610 cites W2161117545 @default.
- W3018036610 cites W2167041509 @default.
- W3018036610 cites W2167564554 @default.
- W3018036610 cites W2191870413 @default.
- W3018036610 cites W2273267066 @default.
- W3018036610 cites W2285349883 @default.
- W3018036610 cites W2313674236 @default.
- W3018036610 cites W2316620683 @default.
- W3018036610 cites W2323519269 @default.
- W3018036610 cites W2334483166 @default.
- W3018036610 cites W2344926548 @default.
- W3018036610 cites W2492076166 @default.
- W3018036610 cites W2527541313 @default.
- W3018036610 cites W2562202281 @default.
- W3018036610 cites W2576623455 @default.
- W3018036610 cites W2578119541 @default.
- W3018036610 cites W2582933288 @default.
- W3018036610 cites W2761669656 @default.
- W3018036610 cites W2767566827 @default.
- W3018036610 cites W2774738748 @default.
- W3018036610 cites W2782597945 @default.
- W3018036610 cites W2801405255 @default.
- W3018036610 cites W2803029512 @default.
- W3018036610 cites W2891255742 @default.
- W3018036610 cites W2893435209 @default.
- W3018036610 cites W2894110362 @default.
- W3018036610 cites W2902812092 @default.
- W3018036610 cites W2910318997 @default.
- W3018036610 cites W2925328267 @default.
- W3018036610 cites W2940650084 @default.
- W3018036610 cites W2954094311 @default.
- W3018036610 cites W2970298577 @default.
- W3018036610 cites W3004931511 @default.
- W3018036610 cites W3196380542 @default.
- W3018036610 cites W4240207195 @default.
- W3018036610 cites W4242460377 @default.
- W3018036610 cites W4249419403 @default.
- W3018036610 doi "https://doi.org/10.3389/fchem.2020.00246" @default.
- W3018036610 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7186494" @default.
- W3018036610 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32373579" @default.
- W3018036610 hasPublicationYear "2020" @default.
- W3018036610 type Work @default.
- W3018036610 sameAs 3018036610 @default.
- W3018036610 citedByCount "33" @default.
- W3018036610 countsByYear W30180366102020 @default.
- W3018036610 countsByYear W30180366102021 @default.
- W3018036610 countsByYear W30180366102022 @default.
- W3018036610 countsByYear W30180366102023 @default.
- W3018036610 crossrefType "journal-article" @default.
- W3018036610 hasAuthorship W3018036610A5026257448 @default.
- W3018036610 hasAuthorship W3018036610A5064868572 @default.
- W3018036610 hasBestOaLocation W30180366101 @default.
- W3018036610 hasConcept C103697762 @default.
- W3018036610 hasConcept C10803110 @default.
- W3018036610 hasConcept C121332964 @default.
- W3018036610 hasConcept C154945302 @default.
- W3018036610 hasConcept C159110408 @default.