Drug Discovery and Development Through the Strategic Application of Ligand and Structure based Drug Design
Development and application of ligand-based and structure-based computational drug discovery tools based on frequent subgraph mining of chemical structures
... In this chapter, we present a novel approach to generating fragment-based molecular descriptors. Using labeled chemical graph representation of molecules, Fast Frequent Subgraph Mining (FFSM) method developed in ...
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The development of sialidase inhibitors using structure based drug design
... molecular structure, interaction and reactivity can be useful in the dissection of mechanisms and interactions in large biological molecules (Science, ...the development of new synthetic methodology (Mohr ...
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Development and Interpretation of Machine Learning Models for Drug Discovery
... also design hybrid naı¨ve Bayesian classi- ...the structure-based or the profile-based classification is applied, as described ...In structure-based prediction, x represents a ...
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Structure-based drug design: aiming for a perfect fit.
... three-dimensional structure of therapeutically relevant targets has in- formed drug discovery since the first protein structures were determined using X-ray crys- tallography in the 1950s and ...of ...
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QSAR - Application in Drug Design
... interesting application of biososterism based on modern physico-chemical concepts is the discovery of cyanoguanidine as the bioisostere of thiourea, which resulted in the development of H2 ...
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A perspective on multi target drug discovery and design for complex diseases
... and Drug Administration; FGFR: fibroblast growth factor receptors; FMPA: N‑(furan‑2‑ylmethyl)‑N‑methylprop‑2‑yn‑1‑amine (a propargylamine inhibitor of MAO); GPCR: G‑protein coupled receptor; H3R: histone type 3 ...
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The discovery of potent ribosomal S6 kinase inhibitors by high- throughput screening and structure-guided drug design
... protein- ligand structural data required to facilitate S6K inhibitor design, we decided to develop a S6K1 chimeric protein based on the catalytic subunit of the closely related AGC kinase PKAα ...
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Rational ligand based drug design and structure activity relationship studies in the ligand binding domain of the glucocorticoid receptor ?
... of GR actives along with their characterization on TR/TA assay and cross-reactivity studies afford a productive environment for the design of new compounds. The information derived from a set of compounds able to ...
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Modeling enzyme-ligand binding in drug discovery
... (a) ligand based and (b) structure based [42, ...43]. Ligand based virtual screening is relatively fast, however the method requires previously known ligands that bind to a ...
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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
... computer-aided drug design (CADD) strategy applied to target the 28 common core network ...first through third approaches need both the 3D structures of proteins and ligands, while the fourth ...
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Structure based drug discovery for designing leads for the non toxic metabolic targets in multi drug resistant Mycobacterium tuberculosis
... of structure based drug design ...(NS)/PDB ligand and a maximum of ten different poses were generated for each, in order to understand the best binding poses in the ...modes. ...
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ROLE OF COMPUTER AIDED DRUG DESIGN IN DRUG DEVELOPMENT AND DRUG DISCOVERY
... Analysis Through CADD: Experimental work, analysis and computer simulation used for information of drug- receptor interaction and finding a new active ...3-D structure of molecules ...molecular ...
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CURRENT TRENDS IN DRUG DISCOVERY: TARGET IDENTIFICATION TO CLINICAL DEVELOPMENT OF THE DRUG
... the drug discovery process has been revolutionized with the involvement of some newer ...Target based drug design is more advantageous, time consuming and ...Quantitative ...
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Drug Discovery Based on Model Driven Architecture
... database application model and its service for drug discovery introducing our proposed ....Software development process in MDA. We can discover two new services for drug ...
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Innovation in neglected tropical disease drug discovery and development
... promote drug discovery and development for ...in drug innovation for ...and development for industry and ‘ Pull ’ which aims at increasing market ...
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GalenOWL: Ontology-based drug recommendations discovery
... with drug administration rules. In contrast, in the OWL-based implementation, issues such as hierar- chical class relationships and derived consequences such as class membership, were automatically ...
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Toxins and drug discovery
... in drug discovery and devel- opment from venom components are compounds inspired by molecules that are not exactly toxins and from sources that are not exactly ...and through their highly selective ...
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Structure based drug design for ndm1 inhibitors identification of antibacterial resistance
... from drug-resistant bacterial infections (ECDC 2011), while recent estimates provided by the British government suggest that more than half a million people die worldwide from resistant ...
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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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Drug discovery in jeopardy
... companies. Reduced productivity in the drug industry is caused mainly by corporate policies that discourage innovation. This is compounded by various consequences of mega-mergers, the obsession for blockbuster ...
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