Background:
Protein fold prediction is a fundamental step in Structural Bioinformatics.
The tertiary structure of a protein determines its function and to predict its tertiary structure, fold
prediction serves an important role. Protein fold is simply the arrangement of the secondary
structure elements relative to each other in space. A number of studies have been carried out till
date by different research groups working worldwide in this field by using the combination of
different benchmark datasets, different types of descriptors, features and classification techniques.
Objective:
In this study, we have tried to put all these contributions together, analyze their study
and to compare different techniques used by them.
Methods:
Different features are derived from protein sequence, its secondary structure, different
physicochemical properties of amino acids, domain composition, Position Specific Scoring Matrix,
profile and threading techniques.
Conclusion:
Combination of these different features can improve classification accuracy to a
large extent. With the help of this survey, one can know the most suitable feature/attribute set and
classification technique for this multi-class protein fold classification problem.
Cell cycle consists of different types of phases, transition from G1, S, G2, M. Inhibition of associated CDKs like CDK9/Cyclin T1 complex, which are indirectly involved in the Cell cycle progression in the form of transcription elongation, reduces diverse diseases such as Cardiac Hypertrophy, Alzheimer's, Cancer, AIDS and Inflammation. Glide tool of the Schrodinger software has been used for performing Structure Based Virtual Screening and Docking against Drug Bank and MDPI database. The best hits were identified which go and bind in the active site of the target where ATP binds for the activity. The ADMET, MM-GBSA and DFT analysis is also done for the same. Compound 4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol () was found to be more potent, novel and selective as an inhibitor. Hopefully compound () could be used as an anti-cancer agent for the treatment of life-threatening diseases.
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