virtualscreening相关论文
Botulinum neurotoxins serotype A(BoNT/A)is the deadliest toxins known to humans and the“Category A”agent for bioterror......
Since December 2019,severe acute respiratory syndrome coronavirus 2 has been found to be the culprit in the coronavirus ......
金属-β-内酰胺酶L1是锌离子依赖性酶,对β-内酰胺抗生素耐药性的发展有所贡献.作为可以恢复β-内酰胺类抗生素功效的金属-β-内酰......
AncPhore:A versatile tool for anchor pharmacophore steered drug discovery with applications in disco
We herein describe AncPhore,a versatile tool for drug discovery,which is characterized by pharmacophore feature analysis......
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Homology modeling of three-dimension structure of human prostate LRIG1 protein and identification of
Objective LRIG1 (tandem leucine rich-repeat sand immunoglobulin-like domains 1, LRIG1) is a novel discovered tumor suppr......
Protein Flexibility in Docking-based Virtual Screening:Discovery of Novel Lymphoid-specific Tyrosine
Incorporating protein flexibility is a major challenge for docking-based virtual screening[1].With an increasing number ......
Estrogen receptor is involving in hormone-regulated cancer and Alzheimer.There are two subtypes of ER,ERα and ERβ,the ......
The number of bacterial strains resistant to antimicrobial agents is continuously increasing,thus warranting the rapid d......
The estrogen related receptor α(ERRα)as a subtype of estrogen related receptors was the first found nuclear receptors[......
Virtual screening(VS)has become a significant tool in the drug discovery process.In this process,structure-based docking......
Aim: Cdk5 is an a typical cyclin-dependent kinase localized in the brain, and its activity is dependent upon binding to ......
Structure-based drug discovery and design for novel small molecular inhibitors of Sphingomyelin synt
Aim To discover novel small molecular inhibitors of sphingomyelin synthase(SMS)as a tool to study the biological functio......
Discovery of potent signal transducer and activator of transcription 3(STAT3)signaling pathway inhib
Protein-protein interactions(PPIs)are critical targets for pharmacological intervention.Constitutive activation of signa......
Toll-like receptor 8(TLR8)is one of the evolutionally conserved pattern recognition receptors(PRRs).TLR8 agonists activa......
Predictions of BuchE inhibitors using support vector machine (SVM) and naive Bayesian classification
Aim: Butyrylcholinesterases (BuChE, EC 3.1.1.8) is emerging as an important pharmacological target in Alzheimers disease......
Identification of Novel Lymphoid Tyrosine Phosphatase Inhibitors Using Pharmacophore-based and Docki
The lymphoid tyrosine phosphatase LYP,encoded by the PTPN22 gene,is a critical regulator of signaling in T cells.A singl......
Discovery of direct thrombin inhibitors from traditional Chinese medicine using virtual screening,bi
Thrombin acts as a key enzyme in the blood coagulation cascade and represents a potential drug target for the treatment ......
Identification of new xanthine oxidase inhibitors by predictive pharmacophore-based virtual screenin
Gout is a heterogeneous disease associated with hyperuricemia and is featured by urate crystals deposited in joints and ......
Breast cancer is one of the most common malignant tumor in women,both in the developed countries and developing countrie......
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Small molecule targeting Cdc42-intersectin interaction disrupts Golgi organization and suppresses ce
Signaling through the Rho family of small GTPases has been intensely investigated for its crucial roles in a wide variet......
Docking-based virtual screening of chemical databases against macromolecular targets has identified bioactive compounds ......
Enhancing the Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Customized ZBG F
As key regulators in epigenetic regulation,the human histone deacetylases(HDACs)have been identified as a drug target fo......
Human neutrophil elastase(HNE)has been identified as a potential therapeutic target for the discovery of anti-inflammato......
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Discovery of potential new InhA direct inhibitors based on pharmacophore and 3D-QSAR analysis follow
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Virtual screening of indoleamine 2,3-dioxygenase(IDO)inhibitors by an FBG-based 3D QSAR pharmacophor
Owing to its role in immunosuppression and immune escape,indoleamine 2,3-dioxygenase(IDO),a rate-limiting enzyme in the ......
SM02-P22:Discovery of novel Kv1.5 potassium channel blockers using structure-based drug design strat
During recent years, Atrial Fibrillation (AF) is emerging as a major public health problem among the aging population.Th......
Cell mitosis is a complicated and precise process regulated by various proteins temporally and spatially.Recent studies ......
Combination of virtual screening protocol by in silico towards the discovery of novel HPPD inhibitor
4-Hydroxyphenylpyruvate dioxygenase(EC 1.13.11.27,HPPD)is a potent new bleaching herbicide target....
By using β-glucuronidase enzyme,microbiota in gastrointestinal(GI)scavenge sugar from glucuronidated compounds as a sou......
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes:predic
As one of the most popular computational approaches in modern structure-based drug design,molecular docking can be used ......
G-Quadruplex, differing from other DNA structures like duplex structures, hairpin, triplex, and i-motif structures, is f......
This presentation involved in the development and application of virtual screening methods to aid the design of bioactiv......
Discovery of LspA Inhibitors as Novel Antibacterial Agents:Virtual Screening,Synthesis and Biologica
The emergence and spread of antibiotic resistance represent a severe global issue.New drug targets and novel lead compou......
Farnesyl pyrophosphate synthase(FPPS)is a key enzyme of the mevalonate pathway for cholesterol biosynthesis and protein ......
A joint strategy applied to explore structural feathers of intermediate states in the activation pro
It was already suggested by experiments that there should be multiple intermediate states in the activation process for ......
Comparison and discovery of potential non-covalent CD38 inhibitors by virtual screening strategy bas
As a type Ⅱ or Ⅲ transmembrane glycoprotein,human CD38 is ubiquitously expressed in all mammalian tissues.CD38 is a mu......
Discovery of Novel JAK2 Inhibitors via Integration of Pharmacophore Mapping and Molecular Docking in
The JAK2 kinase has been proved to be critically involved in receptor signaling,and emerged as a leading therapeutic tar......
Shape comparing technologies based on Gaussian functions have been widely used in virtual screening of drug discovery.Fo......
Structure-based virtual screening for low molecular weight chemical starting points as p21-activated
P21-activated kinase 4(PAK4),a serine/threonine protein kinase,was originally identified as an effector protein for Rho-......
Chemokine receptors(CRs)have long been druggable targets for the treatment of inflammatory diseases and HIV-1 infection.......
目的为苯丙氨酸羟化酶缺乏症患者筛选新的治疗药物。方法2019年10月至2020年10月，南京医科大学附属妇产医院医学遗传中心应用计算机......
Aurora kinases are essential for cell mitosis,amplified and overexpressed in various human malignancies....
Irinotecan(CPT-11)is a cytotoxic drug that has wide applicability and usage in cancer treatment.Despite its success,......
Human neutrophil elastase (HNE) has been identified as a potential therapeutic target for the discovery of anti-inflamma......
