Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313280034> ?p ?o ?g. }
- W4313280034 abstract "Understanding drug selectivity mechanism is a long-standing issue for helping design drugs with high specificity. Designing drugs targeting cyclin-dependent kinases (CDKs) with high selectivity is challenging because of their highly conserved binding pockets. To reveal the underlying general selectivity mechanism, we carried out comprehensive analyses from both the thermodynamics and kinetics points of view on a representative CDK12 inhibitor. To fully capture the binding features of the drug-target recognition process, we proposed to use kinetic residue energy analysis (KREA) in conjunction with the community network analysis (CNA) to reveal the underlying cooperation effect between individual residues/protein motifs to the binding/dissociating process of the ligand. The general mechanism of drug selectivity in CDKs can be summarized as that the difference of structural cooperation between the ligand and the protein motifs leads to the difference of the energetic contribution of the key residues to the ligand. The proposed mechanisms may be prevalent in drug selectivity issues, and the insights may help design new strategies to overcome/attenuate the drug selectivity associated problems." @default.
- W4313280034 created "2023-01-06" @default.
- W4313280034 creator A5002461253 @default.
- W4313280034 creator A5011434518 @default.
- W4313280034 creator A5018454768 @default.
- W4313280034 creator A5028525523 @default.
- W4313280034 creator A5056053058 @default.
- W4313280034 creator A5061654403 @default.
- W4313280034 date "2022-12-29" @default.
- W4313280034 modified "2023-10-14" @default.
- W4313280034 title "Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis" @default.
- W4313280034 cites W1964758803 @default.
- W4313280034 cites W1968571642 @default.
- W4313280034 cites W1971174650 @default.
- W4313280034 cites W1974423934 @default.
- W4313280034 cites W1974600172 @default.
- W4313280034 cites W1975580333 @default.
- W4313280034 cites W1976161355 @default.
- W4313280034 cites W1976499671 @default.
- W4313280034 cites W1976619035 @default.
- W4313280034 cites W1985588649 @default.
- W4313280034 cites W1986902054 @default.
- W4313280034 cites W2015688756 @default.
- W4313280034 cites W2035672721 @default.
- W4313280034 cites W2041554376 @default.
- W4313280034 cites W2042821667 @default.
- W4313280034 cites W2057272791 @default.
- W4313280034 cites W2063184550 @default.
- W4313280034 cites W2067174909 @default.
- W4313280034 cites W2072820038 @default.
- W4313280034 cites W2079096219 @default.
- W4313280034 cites W2086286404 @default.
- W4313280034 cites W2089353165 @default.
- W4313280034 cites W2089458547 @default.
- W4313280034 cites W2090264443 @default.
- W4313280034 cites W2100772783 @default.
- W4313280034 cites W2102503844 @default.
- W4313280034 cites W2103325328 @default.
- W4313280034 cites W2105103540 @default.
- W4313280034 cites W2106140689 @default.
- W4313280034 cites W2112154906 @default.
- W4313280034 cites W2114399285 @default.
- W4313280034 cites W2118233996 @default.
- W4313280034 cites W2132589721 @default.
- W4313280034 cites W2144775933 @default.
- W4313280034 cites W2147993766 @default.
- W4313280034 cites W2149655632 @default.
- W4313280034 cites W2152265294 @default.
- W4313280034 cites W2164270482 @default.
- W4313280034 cites W2209971370 @default.
- W4313280034 cites W2216683064 @default.
- W4313280034 cites W2232843433 @default.
- W4313280034 cites W2332712348 @default.
- W4313280034 cites W2404280981 @default.
- W4313280034 cites W2598374175 @default.
- W4313280034 cites W2623055862 @default.
- W4313280034 cites W2741577472 @default.
- W4313280034 cites W2764032733 @default.
- W4313280034 cites W2792143480 @default.
- W4313280034 cites W2803029512 @default.
- W4313280034 cites W2884300490 @default.
- W4313280034 cites W2885067288 @default.
- W4313280034 cites W2888415936 @default.
- W4313280034 cites W2947363523 @default.
- W4313280034 cites W2954094311 @default.
- W4313280034 cites W2981873089 @default.
- W4313280034 cites W2982862739 @default.
- W4313280034 cites W2999192527 @default.
- W4313280034 cites W3029225363 @default.
- W4313280034 cites W3036502762 @default.
- W4313280034 cites W3087629995 @default.
- W4313280034 cites W3094648899 @default.
- W4313280034 cites W3111877653 @default.
- W4313280034 cites W3126446558 @default.
- W4313280034 cites W3130455724 @default.
- W4313280034 cites W3161074857 @default.
- W4313280034 cites W3174723696 @default.
- W4313280034 cites W3195039506 @default.
- W4313280034 cites W3196618302 @default.
- W4313280034 cites W3199362786 @default.
- W4313280034 cites W4221052422 @default.
- W4313280034 cites W4223608997 @default.
- W4313280034 cites W4293567576 @default.
- W4313280034 doi "https://doi.org/10.1093/bib/bbac544" @default.
- W4313280034 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36578163" @default.
- W4313280034 hasPublicationYear "2022" @default.
- W4313280034 type Work @default.
- W4313280034 citedByCount "3" @default.
- W4313280034 countsByYear W43132800342023 @default.
- W4313280034 crossrefType "journal-article" @default.
- W4313280034 hasAuthorship W4313280034A5002461253 @default.
- W4313280034 hasAuthorship W4313280034A5011434518 @default.
- W4313280034 hasAuthorship W4313280034A5018454768 @default.
- W4313280034 hasAuthorship W4313280034A5028525523 @default.
- W4313280034 hasAuthorship W4313280034A5056053058 @default.
- W4313280034 hasAuthorship W4313280034A5061654403 @default.
- W4313280034 hasConcept C104317684 @default.
- W4313280034 hasConcept C111472728 @default.
- W4313280034 hasConcept C116569031 @default.
- W4313280034 hasConcept C118792377 @default.