【摘 要】
：
High throughput screening(HTS) has been an important component of current drug discovery strategies.HTS requires a compound library that contains a large number of structurally diverse chemicals.Howev
【机 构】
：
Research Center for Drug Discovery(RCDD),School of Pharmaceutical Sciences Sun Yat-Sen University,13
【出 处】
：
第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会
论文部分内容阅读
High throughput screening(HTS) has been an important component of current drug discovery strategies.HTS requires a compound library that contains a large number of structurally diverse chemicals.However,screening hit rates are still often low.Recently,high performance computing is changing the drug discovery paradigm.By combining structure-based and ligand-based modeling approaches with molecular dynamics simulations,virtual screening reliability can be significantly improved.By introducing six case studies from our labs,we will demonstrate that high performance screening(HPS) can improve hit rates dramatically.Thus,the drug discovery paradigm will switch from the HTS era to the HPS era.
其他文献
TMG-chitotriomycin,a unique tetrasaccharide disclosed recently by Kanzaki and coworkers from the culture filtrate of Streptomyces anulatus NBRC 13369,exhibits potent and selective inhibition against t
Iminosugars,also called the"sugar-shaped alkaloids",are carbohydrate mimetics in which the ring oxygen has been replaced by nitrogen and are found to be widespread in the plants and microorganisms.The
Long-term anti-HBV nucleos(t)ide therapy is often associated with drug resistance which significantly compromises the clinical application of these agents.Therefore,novel antiviral agents active again
Exposure to the highly pathogenic influenza A virus,subtype H1N1 and/or H5N1 virus,is responsible for the considerable global pandemic threat.In the prophylaxis and treatment of influenza,neuraminidas
Traditionally,drug discovery is driven by binding affinity under the argument that binders with higher binding affinity to a target should be more efficacious than those with lower binding affinity to
Human p300/CBP associated factor bromodomain(PCAF BRD),a relatively conserved host cell protein,can selectively bind with Tat-AcK50(tat acetylated lys50).This interaction is essential for the transcri
Discovery for the advancement of medicine and understanding of life sciences constitute one of the most powerful ways in which biodiversity can contribute to human society.Bioresources have tremendous
Alzheimers disease(AD) is a progressive neurodegenerative disorder characterized by loss of memory and cognition.Among all the therapy methods of AD,Acetylcholinesterase inhibitors(AChEI) achieved the
Recoding a stop codon to an amino acid may afford orthogonal genetic systems for biosynthesizing new protein and organism properties.Although reassignment of stop codons has been found in extant organ
Using a combination of multinuclear NMR spectroscopy,high resolution X-ray crystallography and computational chemistry we are able to examine the conformational behaviour of proteins under a very wide