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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
Structure-based virtual screening plays an important role in drug discovery and complements other screening approaches. In general, protein crystal structures are prepared prior to docking in orderExpand
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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
A systematic virtual screening study on 11 pharmaceutically relevant targets has been conducted to investigate the interrelation between 8 two-dimensional (2D) fingerprinting methods, 13 atom-typingExpand
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  • Open Access
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
Shape-based methods for aligning and scoring ligands have proven to be valuable in the field of computer-aided drug design. Here, we describe a new shape-based flexible ligand superposition andExpand
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Interactions between Hofmeister anions and the binding pocket of a protein.
This paper uses the binding pocket of human carbonic anhydrase II (HCAII, EC 4.2.1.1) as a tool to examine the properties of Hofmeister anions that determine (i) where, and how strongly, theyExpand
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  • Open Access
Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer
SummaryThis study sheds new light on the role of acidic residues present in the active site cavity of human aromatase. Eight acidic residues (E129, D222, E245, E302, D309, E379, D380 and D476) liningExpand
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  • Open Access
Dual regulatory switch confers tighter control on HtrA2 proteolytic activity
High‐temperature requirement protease A2 (HtrA2), a multitasking serine protease that is involved in critical biological functions and pathogenicity, such as apoptosis and cancer, is a potentExpand
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Structural and active site analysis of plasmepsins of Plasmodium falciparum: potential anti-malarial targets.
Comparative protein modeling, active site analysis and binding site specificity for the homologous series of plasmepsins (PM's), present in food vacuole of Plasmodium falciparum, are carried out.Expand
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Effect of Yoga therapy on Anthropometry, Metabolic Parameters and Cardiac autonomic function tests in type 2 diabetes mellitus patients
The effect of yoga therapy on cardiac autonomic function tests in patients with Type-2 diabetes mellitus was studied. 120 known diabetic cases in the age group of 30- 60 years were selected. TheExpand
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Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking
Virtual screening is an effective way to find hits in drug discovery, with approaches ranging from fast information-based similarity methods to more computationally intensive physics-based dockingExpand
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Homology modeling of membrane proteins: A critical assessment
Evaluation and validation of homology modeling protocols are indispensable for membrane proteins as experimental determination of their three-dimensional structure is an arduous task. The predictionExpand
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  • Open Access