Ligand based drug design
THEORETICAL APPROACH FOR LIGAND BASED DRUG DESIGN OF LPXC: A KEY ENZYME OF LIPID A BIOSYNTHESIS
... between molar volume and activity (r=-0.8034) and moderate correlation with LogP (r=0.3294). Thus these two indices have a good effect in predicting activity. There are also good inter correlation between HOMO-LUMO ...
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ACCESSIBILITY OF TOPOLOGICAL DESCRIPTORS IN LIGAND BASED DRUG DESIGN OF CERTAIN NEVIRAPINE MOLECULAR ANALOGUES & GLYCOPROTEINS AGAINST HIV-REVERSE TRANSCRIPTASE
... This reflection leads us to the consideration of an alternate approach to drug design, one that we have called quantitative information analysis [3] . In this approach a series of molecules is presented to ...
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Rational ligand based drug design and structure activity relationship studies in the ligand binding domain of the glucocorticoid receptor ?
... For viable LBVS approaches, it is absolutely essential to have a good dataset of actives, while diverse structures, well-characterized poten- cies and a range of activities are mandatory for QSAR. Most of the reported ...
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COMPUTER AIDED DRUG DESIGN: AN OVERVIEW
... new drug is generally known as a very complex process which takes a lot of time and ...aided drug design approaches are used very widely to increase the efficiency of the drug discovery and ...
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A Predominant Evaluation of Viable Templates for Asthma Therapy Exerting an In silico Analog Method, Virtual Library Screening
... de-novo ligand based drug design principles so as to synthesize, to analyze and to help decide which compounds to screen ...of drug-receptor interactions for asthmatic ...
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Multiple target drug cocktail design for attacking the core network markers of four cancers using ligand-based and structure-based virtual screening methods
... Student t-test methods from microarray expression data of patients and normal people, respectively, to get the PPI differential network in order to reveal PPI alterna- tions during the tumorigenesis process. And then, we ...
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Journal of Applied Pharmaceutical Science
... the design and development of various anticancer drugs. Ligand -based drug designing methods approaches through pharmacophore mapping and Three Dimention - Quantitative Structure Activity ...
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Structure-Based Drug Design of Quercetin and its Derivatives Against HMGB1
... The molecular docking studies with quercetin and its derivatives into the binding cavity of human HGMB1 inducible showed the derivatives having more favorable interaction than quercetin with docking score involving ...
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Parmacogenomics based drug design for asthma
... or drug candidates, bind to a receptor of known 3D ...the ligand to a set of grids describing the target protein; AutoGrid pre-calculates these ...chemists design better ...the ligand and to ...
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A Monte Carlo Based Torsion Construction Algorithm for Ligand Design
... classifies ligand flexibility methods as systematic, stochastic, or ...direct drug design, including DOCK[4, 7], FlexX[1, 2, 8], ICM[9], Autodock[10], and Gold[3] successfully employ these approaches ...
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Homology modeling a fast tool for drug discovery: Current perspectives
... structure based drug ...the drug design and discovery. Key words: Drug discovery, GPCRs, homology modeling, ligand design, loop structure prediction, model validation, ...
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Structure Based Drug Design and Synthesis of Ibuprofen analogs as Cox Inhibitors
... of ligand-protein docking is to predict the significant binding characteristics of a ligand with a protein of known three-dimensional ...rational design of ...crystal ligand (naproxen) present ...
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Structure based drug design for ndm1 inhibitors identification of antibacterial resistance
... per ligand which resulted from Chembridge database and Schrodinger utilities were used to remove salts, neutralize and ionize compounds at the physiological pH ...The ligand poses that pass the initial ...
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PHARMACOPHORE DISTANCE MAPPING AND DOCKING STUDY OF SOME BENZIMIDAZOLE ANALOGS AS A2A RECEPTOR ANTAGONISTS
... in ligand-based design is the active analog ...structure based drug design [SBBD], receptor-ligand concept is basically as old as lock and key, the interaction between the ...
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Development and application of ligand-based and structure-based computational drug discovery tools based on frequent subgraph mining of chemical structures
... novo design and to look at the binding pose, even though they have been developed to rank ligands based on their binding affinities, but not to identify accurate binding poses, which makes the results ...
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Computational Drug Designing and Development: An insight
... as ligand based drug designing. Direct drug designing is based on information of ...Structure based drug designing. De novo ligand designing is classical example of ...
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A Review on Clustering Techniques and Optimization Algorithms for Molecular Docking and DNA Nanotechnology
... structure based drug design and virtual ligand ...Structure based drug design is a computational approach to lead discovery that uses the three dimensional structure of a ...
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HOMOLOGY MODELING AND DOCKING STUDIES ON HIV REVERSE TRANSRIPTASE INHIBITORS
... INTRODUCTION: Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient ...
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MOLECULAR DOCKING SOFTWARE’S APPLICATIONS AND BASIC CHALLENGES FACED: A REVIEW
... rational design of ...molecule drug candidates to their protein targets in order to predict the affinity and activity of the small ...the ligand-protein pairwise interaction and the energies are ...
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Docking studies of artemether and curcumin with pro-inflammatory inhibitory proteins and their in-vivo simulation on level of lysosomal acid hydrolyses
... Several experimentally determined 3-D structures of COX-2 and TNF-α co-crystallized with inhibitors which provide the basics for using structured based approaches for the discovery of new inhibitors. Chain A was ...
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