Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 8 of 8 for “"Ligand-Based Drug Design"”.
-
Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
Ligand-based drug design (LBDD) techniques are applied when the structure of the receptor is unknown but when a series of compounds or ligands have been identified that show the biological activity of the interest. Generally, availability of a series of compounds with high activity, with no …
-
Use of Structure-And Ligand-Based Drug Design Tools for the Discovery of Small Molecule Inhibitors of Cysteine Proteases for the Treatment of Malaria and Sars Infection
… of molecular modeling tools were utilized to design and develop inhibitors against cysteine protease of P. Falciparum Malaria and Severe Acute Respiratory Syndrome (SARS). A number of potent inhibitors were developed against cysteine protease and hemoglobinase of P. falciparum , referred as …
-
Scaffold Perception, ComPharmacophore Model Development, And Quantitative Structure-Affinity Relationships Of Sigma Site Ligands
… the psychological and convulsive effects of drugs of abuse, and as an imaging agent for cancerous tissues, among others. Drug design efforts targeting these receptors have been hindered by a lack of structural information of the receptors themselves. Traditional ligand-based approaches have …
-
Characterization of Selective Inhibition of Adenylyl Cyclase Activity By Small Molecule Inhibitor Nky80
… potency in cell-free systems, attempts at ligand-based drug design of novel AC inhibitors frequently use P-site inhibitors as a starting template. One small molecule inhibitor designed through this process, NKY80, is described as an AC5 selective inhibitor with low micromolar potency in …
-
Targeting Plasmodium Falciparum Dihydroorotate Dehydrogenase (PfDHODH) for the Development of New Antimalarials
Malaria remains a global health threat, with drug resistance presenting a persistent challenge. Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH), which catalyzes the fourth rate-limiting step of the de novo pyrimidine synthesis, is a validated drug target, yet no inhibitor has surpassed …
-
Geometric representation learning for chemical property prediction, structure elucidation, and molecular design
… being used to replace expensive physics-based simulations and even experimental measurements of chemical properties. In generative chemistry, deep generative models are powering molecular design and optimization campaigns across chemical industries. Notably, this paradigm shift has been …
-
Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… target for the development of anti-retroviral drugs. Two decades of extensive research has lead to the recent approval of raltegravir as the first IN inhibitor. Advancement of drug candidate elvitegravir, which is currently in Phase III clinical trial, has furthermore accelerated efforts …
-
Structure- and Ligand-Based Design of Novel Antimicrobial Agents
<p>The use of computer based techniques in the design of novel therapeutic agents is a rapidly emerging field. Although the drug-design techniques utilized by Computational Medicinal Chemists vary greatly, they can roughly be classified into structure-based and ligand-based approaches. …