Identification of 3D motifs based on sequences and structures for binding to CFI-400945, and deep screening-based design of new lead molecules for PLK-4.

Abdullah, Maaged; Guruprasad, Lalitha

Abdullah, Maaged; Guruprasad, Lalitha.

Affiliation

Abdullah M; School of Chemistry, University of Hyderabad, Hyderabad, India.
Guruprasad L; School of Chemistry, University of Hyderabad, Hyderabad, India.

Chem Biol Drug Des ; 98(4): 522-538, 2021 10.

Article in En | MEDLINE | ID: mdl-34148296

Subject(s)

Indazoles/chemistry; Indoles/chemistry; Protein Kinase Inhibitors/chemistry; Protein Serine-Threonine Kinases/chemistry; Small Molecule Libraries/chemistry; Amino Acid Sequence; Catalytic Domain; Cell Cycle; Cytokinesis; Deep Learning; Humans; Models, Molecular; Protein Binding; Protein Conformation; Structure-Activity Relationship

Key words

3D motif; CFI-400945; MD simulations; deep learning; drug-drug similarity; molecular docking; outer residues; pharmacophore; phylogenetic tree; polo-like kinase-4

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Protein Serine-Threonine Kinases / Protein Kinase Inhibitors / Small Molecule Libraries / Indazoles / Indoles Type of study: Diagnostic_studies / Screening_studies Limits: Humans Language: En Journal: Chem Biol Drug Des Journal subject: BIOQUIMICA / FARMACIA / FARMACOLOGIA Year: 2021 Document type: Article Affiliation country: India Country of publication: United kingdom

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