Novel paradigms for drug discovery: computational multitarget screening

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Novel paradigms for drug discovery: computational multitarget screening is …
instance of (P31):
review articleQ7318358
scholarly articleQ13442814

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P356DOI10.1016/J.TIPS.2007.11.007
P932PMC publication ID4551513
P698PubMed publication ID18190973
P5875ResearchGate publication ID5660491

P50authorWesley C Van VoorhisQ29838907
P2093author name stringEkachai Jenwitheesuk
Ram Samudrala
Jeremy A Horst
Kasey L Rivas
P2860cites workPIRSpred: a web server for reliable HIV-1 protein-inhibitor resistance/susceptibility prediction.Q53861591
Prediction of HIV-1 protease inhibitor resistance using a protein-inhibitor flexible docking approach.Q53867047
Identification of potential multitarget antimalarial drugs.Q55041259
SCOP: a Structural Classification of Proteins databaseQ56039751
Rapid selection of drug-resistant HIV-1 during the first months of suppressive ART in treatment-naive patientsQ59694926
TOXNET: the National Library of Medicine's toxicology databaseQ71550343
New developments in anti-HIV chemotherapyQ74526095
Limitations of a simplification antiretroviral strategy for HIV-infected patients with decreasing adherence to a protease inhibitor regimenQ79300709
Curcumin, a dietary component, has anticancer, chemosensitization, and radiosensitization effects by down-regulating the MDM2 oncogene through the PI3K/mTOR/ETS2 pathwayQ79856252
Improved accuracy of HIV-1 genotypic susceptibility interpretation using a consensus approachQ80465045
Virtual screening: a real screening complement to high-throughput screeningQ94074402
Structural evolution of the protein kinase-like superfamilyQ21145694
Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulationsQ24794072
The TIM-barrel fold: a versatile framework for efficient enzymesQ28205462
Comparison of super-secondary structures in proteinsQ28245103
Current development of mTOR inhibitors as anticancer agentsQ28255366
Can we rationally design promiscuous drugs?Q28294268
Inhibition of Human Immunodeficiency Virus Infectivity by ChloroquineQ28323345
An antiviral target on reverse transcriptase of human immunodeficiency virus type 1 revealed by tetrahydroimidazo-[4,5,1-jk] [1,4]benzodiazepin-2 (1H)-one and -thione derivativesQ28323682
Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge databaseQ45179943
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity.Q46364876
A comparison of immediate with deferred zidovudine therapy for asymptomatic HIV-infected adults with CD4 cell counts of 500 or more per cubic millimeter. AIDS Clinical Trials GroupQ46778238
Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directoryQ46969984
Treatment for adult HIV infection: 2006 recommendations of the International AIDS Society-USA panel.Q50105738
A novel search engine for virtual screening of very large databases.Q51241581
Inhibition of tubercle bacilli in cultured human macrophages by chloroquine used alone and in combination with streptomycin, isoniazid, pyrazinamide, and two metabolites of vitamin D3Q28329787
Comparative studies on the antirhinovirus activity and the mode of action of the rhinovirus capsid binding agents, chalcone amidesQ28330446
Pradimicins A, B and C: new antifungal antibiotics. II. In vitro and in vivo biological activitiesQ28330624
Activity of minocycline against Toxoplasma gondii infection in miceQ28332971
Protective activity of tetracycline analogs against the cytopathic effect of the human immunodeficiency viruses in CEM cellsQ28334619
Inhibition of HIV-1 RNA-dependent DNA polymerase and cellular DNA polymerases alpha, beta and gamma by phosphonoformic acid and other drugsQ28338812
In vivo antimalarial activity of the beta-carboline alkaloid manzamine AQ28344290
Comparison of the echinocandin caspofungin with amphotericin B for treatment of histoplasmosis following pulmonary challenge in a murine modelQ28344362
Inhibitors of human immunodeficiency virus type 1 reverse transcriptase target distinct phases of early reverse transcriptionQ28359887
Susceptibility of Encephalitozoon cuniculi to several drugs in vitroQ28367748
The effect of artesunate combined with standard antimalarials against chloroquine-sensitive and chloroquine-resistant strains of Plasmodium falciparum in vitroQ28370483
Structure-activity relationship of small-sized HIV protease inhibitors containing allophenylnorstatineQ28377023
Inhibitors of human immunodeficiency virus integraseQ28378683
Microplate alamar blue assay versus BACTEC 460 system for high-throughput screening of compounds against Mycobacterium tuberculosis and Mycobacterium aviumQ28378889
Effects of albendazole, fumagillin, and TNP-470 on microsporidial replication in vitroQ28379022
Cyclosporine A-resistant human immunodeficiency virus type 1 mutants demonstrate that Gag encodes the functional target of cyclophilin AQ28379060
Chloroquine induces human mononuclear phagocytes to inhibit and kill Cryptococcus neoformans by a mechanism independent of iron deprivationQ28379104
Characterization of anti-Toxoplasma activity of SDZ 215-918, a cyclosporin derivative lacking immunosuppressive and peptidyl-prolyl-isomerase-inhibiting activity: possible role of a P glycoprotein in Toxoplasma physiologyQ28379120
The immunosuppressant FK506 and its nonimmunosuppressive analog L-685,818 are toxic to Cryptococcus neoformans by inhibition of a common target proteinQ28379384
Cyclosporin analogs inhibit in vitro growth of Cryptosporidium parvumQ28379469
Curcumin inhibits formation of amyloid beta oligomers and fibrils, binds plaques, and reduces amyloid in vivoQ29619108
Virtual screening to enrich hit lists from high-throughput screening: a case study on small-molecule inhibitors of angiogenin.Q31120824
In silico prediction of drug toxicityQ31165898
Synthesis and anti-HIV activity of cosalane analogues incorporating nitrogen in the linker chainQ31435601
Virtual screening of chemical librariesQ33209939
Computational chemistry as an integral component of lead generationQ33219757
A clinical drug library screen identifies astemizole as an antimalarial agentQ33248659
Searching for new antimalarial therapeutics amongst known drugsQ33252500
Potential efficacy of fumagillin in intestinal microsporidiosis due to Enterocytozoon bieneusi in patients with HIV infection: results of a drug screening study. The French Microsporidiosis Study GroupQ33500799
Durhamycin, a Pentaene Antifungal Antibiotic from Streptomyces durhamensis sp. nQ33697131
Identification, characterization, and gene expression profiling of endotoxin-induced myocarditisQ33716185
Prophylaxis against opportunistic infections in patients with human immunodeficiency virus infectionQ33915548
Prediction of toxicity from chemical structureQ33965477
Screening for human ADME/Tox drug properties in drug discoveryQ34194499
Anti-inflammatory drugs: new multitarget compounds to face an old problem. The dual inhibition concept.Q34275256
Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitorQ34498794
Computer systems for the prediction of toxicity: an updateQ34581575
Curcumin, a major component of food spice turmeric (Curcuma longa) inhibits aggregation and alters eicosanoid metabolism in human blood plateletsQ34722567
Ergosterol biosynthesis inhibitors become fungicidal when combined with calcineurin inhibitors against Candida albicans, Candida glabrata, and Candida kruseiQ34735206
Designing safer drugs: (Q)SAR-based identification of mutagens and carcinogensQ35137601
Progress in toxinformatics: the challenge of predicting acute toxicityQ35137606
SYSTEMIC FUNGAL INFECTIONS AMENABLE TO CHEMOTHERAPYQ35396271
The role of monoamines in the actions of established and "novel" antidepressant agents: a critical reviewQ35908581
The cost of antiretroviral drugs and influence on prescribing policiesQ36574085
Cost-effectiveness of cotrimoxazole prophylaxis among persons with HIV in UgandaQ38878419
Neomycin B-arginine conjugate, a novel HIV-1 Tat antagonist: synthesis and anti-HIV activitiesQ39182891
In vitro activities of the glycylcycline GAR-936 against gram-positive bacteriaQ39474756
Hydroxychloroquine is much less active than chloroquine against chloroquine-resistant Plasmodium falciparum, in agreement with its physicochemical propertiesQ39578722
Comparison of the in vitro activity of the glycylcycline tigecycline (formerly GAR-936) with those of tetracycline, minocycline, and doxycycline against isolates of nontuberculous mycobacteriaQ39658100
Effects of amphotericin B on hepatitis B virusQ39856205
Antimycoplasmal activities of new quinolones, tetracyclines, and macrolides against Mycoplasma pneumoniaeQ39874994
An appraisal of chloroquineQ39990460
Heparin-mimicking sulfonic acid polymers as multitarget inhibitors of human immunodeficiency virus type 1 Tat and gp120 proteinsQ40142273
Fumagillin suppresses HIV-1 infection of macrophages through the inhibition of Vpr activity.Q40288825
Specific inhibition of hepatitis C virus replication by cyclosporin A.Q40607971
Inhibition of sandfly fever Sicilian virus (Phlebovirus) replication in vitro by antiviral compoundsQ40644135
Role of G protein and protein kinase signalling in influenza virus budding in MDCK cellsQ40685591
Out-of-pocket costs of HAART limit HIV treatment responses in Botswana's private sectorQ40799738
Correlation of anti-HIV activity with anion spacing in a series of cosalane analogues with extended polycarboxylate pharmacophores.Q40819335
Antiviral effect of the combination of enviroxime and disoxaril on coxsackievirus B1 infection.Q40854956
Inhibition of vaccinia virus replication by cyclosporin A analogues correlates with their affinity for cellular cyclophilins.Q41064293
Inhibition of HIV-1 Tat-mediated transactivation by quinacrine and chloroquineQ41168935
Synergistic inhibitory effect of enviroxime and disoxaril on poliovirus type 1 replication.Q41262732
Cosalane analogues with enhanced potencies as inhibitors of HIV-1 protease and integraseQ41370917
Selective inhibition of human cytomegalovirus replication by naphthalenedisulfonic acid derivativesQ41570828
Inhibition of human immunodeficiency virus type 1 replication by hydroxychloroquine in T cells and monocytesQ41581307
The polysulfonated compound suramin blocks adsorption and lateral difusion of herpes simplex virus type-1 in vero cellsQ41665306
Angiogenesis inhibitors specific for methionine aminopeptidase 2 as drugs for malaria and leishmaniasisQ41917973
Suramin inhibits binding of the V3 region of HIV-1 envelope glycoprotein gp120 to galactosylceramide, the receptor for HIV-1 gp120 on human colon epithelial cells.Q42282014
Design, synthesis, and biological evaluation of cosalane, a novel anti-HIV agent which inhibits multiple features of virus reproductionQ42282067
Geometrically and conformationally restrained cinnamoyl compounds as inhibitors of HIV-1 integrase: synthesis, biological evaluation, and molecular modeling.Q42539086
Membrane fusion induced by the HIV type 1 fusion peptide: modulation by factors affecting glycoprotein 41 activity and potential anti-HIV compoundsQ42547467
In-vitro activity of macrolides alone and in combination with artemisin, atovaquone, dapsone, minocycline or pyrimethamine against Cryptosporidium parvumQ42552859
Binding of cosalane--a novel highly lipophilic anti-HIV agent--to albumin and glycoproteinQ43565704
Comparison of in vitro activities of amphotericin, clotrimazole, econazole, miconazole, and nystatin against Fusarium oxysporum.Q43644499
Viral load, viral phenotype modification, zidovudine susceptibility and reverse transcriptase mutations during the first 6 months of zidovudine monotherapy in HIV-1-infected peopleQ43700224
Computer automated prediction of potential therapeutic and toxicity protein targets of bioactive compounds from Chinese medicinal plantsQ44029665
Durhamycin A, a potent inhibitor of HIV Tat transactivationQ44112337
HIV-1 integrase inhibitory substances from Coleus parvifolius.Q44388038
Identification of potential HIV-1 targets of minocyclineQ44880657
P433issue2
P921main subjectdrug discoveryQ1418791
drug screeningQ10505555
P304page(s)62-71
P577publication date2008-01-10
P1433published inTrends in Pharmacological SciencesQ2451474
P1476titleNovel paradigms for drug discovery: computational multitarget screening
P478volume29

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cites work (P2860)
Q44105963A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment.
Q28477458A network-based multi-target computational estimation scheme for anticoagulant activities of compounds
Q98513721An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors
Q38989374Approved and Experimental Small-Molecule Oncology Kinase Inhibitor Drugs: A Mid-2016 Overview
Q108127160Artificial intelligence to deep learning: machine intelligence approach for drug discovery
Q24646505Biosynthesis and functions of mycothiol, the unique protective thiol of Actinobacteria
Q38141148Bridging the past and the future of virology: surface plasmon resonance as a powerful tool to investigate virus/host interactions.
Q28543019CANDO and the infinite drug discovery frontier
Q38789466Combating Ebola with Repurposed Therapeutics Using the CANDO Platform
Q90069138Computational chemoproteomics to understand the role of selected psychoactives in treating mental health indications
Q33687130Docking Small Molecules to Predicted Off-Targets of the Cancer Drug Erlotinib Leads to Inhibitors of Lung Cancer Cell Proliferation with Suitable In vitro Pharmacokinetic Properties
Q28305100Dual- and triple-acting agents for treating core and co-morbid symptoms of major depression: novel concepts, new drugs
Q47904178European Union conference on poverty-related diseases research
Q64951625Exploration of interaction scoring criteria in the CANDO platform.
Q35969861Exploring Polypharmacology in Drug Discovery and Repurposing Using the CANDO Platform.
Q36842185Gardiquimod: a Toll-like receptor-7 agonist that inhibits HIV type 1 infection of human macrophages and activated T cells
Q61451256Identifying Protein Features Responsible for Improved Drug Repurposing Accuracies Using the CANDO Platform: Implications for Drug Design
Q34908616In Silico Augmentation of the Drug Development Pipeline: Examples from the study of Acute Inflammation.
Q37707220In-silico approaches to multi-target drug discovery : computer aided multi-target drug design, multi-target virtual screening
Q37962486Metabolic network modeling and simulation for drug targeting and discovery
Q33966485Multi-target QSAR modelling in the analysis and design of HIV-HCV co-inhibitors: an in-silico study
Q35046420Multiple-targeting and conformational selection in the estrogen receptor: computation and experiment
Q36008720Mycobacterium Cytidylate Kinase Appears to Be an Undruggable Target
Q28297997Network pharmacology: the next paradigm in drug discovery
Q28534533Pathway-based screening strategy for multitarget inhibitors of diverse proteins in metabolic pathways
Q93202753Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein-ligand recognition process
Q35844509Pyrazolo-Piperidines Exhibit Dual Inhibition of CCR5/CXCR4 HIV Entry and Reverse Transcriptase
Q47330584Quantitative structure-activity relationship of anti-HIV integrase and reverse transcriptase inhibitors using norm indexes
Q30420409Strategic protein target analysis for developing drugs to stop dental caries
Q37226478Synthetic genetic targeting of genome instability in cancer.
Q42378391Teriflunomide restores 5-azacytidine sensitivity via activation of pyrimidine salvage in 5-azacytidine-resistant leukemia cells
Q92403253The Promise and Challenge of Digital Biology
Q36280059The scoring bias in reverse docking and the score normalization strategy to improve success rate of target fishing.
Q28278411Virtual screening: an endless staircase?

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