Convolutional Neural Network Based Virtual Screening.

Abstract:

:Virtual screening is an important means for lead compound discovery. The scoring function is the key to selecting hit compounds. Many scoring functions are currently available; however, there are no all-purpose scoring functions because different scoring functions tend to have conflicting results. Recently, neural networks, especially convolutional neural networks, have been constantly penetrating drug design and most CNN-based virtual screening methods are superior to traditional docking methods, such as Dock and AutoDock. CNN-based virtual screening is expected to improve the previous model of overreliance on computational chemical screening. Utilizing the powerful learning ability of neural networks provides us with a new method for evaluating compounds. We review the latest progress of CNN-based virtual screening and propose prospects.

journal_name

Curr Med Chem

authors

Shan W,Li X,Yao H,Lin K

doi

10.2174/0929867327666200526142958

subject

Has Abstract

pub_date

2020-05-26 00:00:00

eissn

0929-8673

issn

1875-533X

pii

CMC-EPUB-106931

pub_type

杂志文章
  • Small Molecules as Anti-TNF Drugs.

    abstract::Tumor necrosis factor (TNF, TNF-α, cachectin) is a pleiotropic, proinflammatory cytokine with multiple biological effects, many of which are not yet fully understood. Although TNF was initially described as an anti-tumor agent more than three decades ago, current knowledge places it central to immune system homeostasi...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867322666150729115553

    authors: Richmond V,Michelini FM,Bueno CA,Alché LE,Ramírez JA

    更新日期:2015-01-01 00:00:00

  • The Co-regulatory Role of 5-Lipoxygenase and Cyclooxygenase-2 in the Carcinogenesis and their Promotion by Cigarette Smoking in Colons.

    abstract::The arachidonic acid metabolizing enzymes, cyclooxygenase-2 (COX-2) and 5- lipoxygenase (5-LOX), are both highly expressed during the carcinogenesis in colons. Cigarette smoking promotes these carcinogenic processes at the early stage during adenoma formation. In this article, the involvement of COX-2 and 5-LOX, along...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867323666160321122431

    authors: Shen J,Li WX,Xiao ZG,Zhang L,Li MX,Li LF,Hu W,Lu L,Boudreau F,Cho CH

    更新日期:2016-01-01 00:00:00

  • Progress towards the discovery of orally active thrombin inhibitors.

    abstract::The serine protease thrombin is a key enzyme in the control of blood coagulation and displays numerous other effects on platelet, endothelial and smooth muscle cell function. The pre-eminence of thrombin in the coagulation cascade has made the enzyme a popular drug target in the search for more clinically acceptable a...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:

    authors: Menear K

    更新日期:1998-12-01 00:00:00

  • Sarcopenia, Aging and Prospective Interventional Strategies.

    abstract::Sarcopenia, or age-related muscle decline, occurs in most organisms and burdens both human health and the healthcare system. As our population ages, additional options for treating sarcopenia are needed. Mitochondrial dysfunction is implicated in the onset of sarcopenia, so therapies directed at improving mitochondria...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867324666170801095850

    authors: Waltz TB,Fivenson EM,Morevati M,Li C,Becker KG,Bohr VA,Fang EF

    更新日期:2018-01-01 00:00:00

  • Recent Advances in Oncogenic Roles of the TRPM7 Chanzyme.

    abstract::Transient Receptor Potential Melastatin-related 7 (TRPM7) is a non-selective cation channel fused with a functional kinase domain. Physiologically, TRPM7 channel is involved in magnesium homeostasis, cell survival and gastrulation. The channel part is responsible for calcium, magnesium, and metal trace entries. Cation...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章

    doi:10.2174/0929867323666160907162002

    authors: Gautier M,Perrière M,Monet M,Vanlaeys A,Korichneva I,Dhennin-Duthille I,Ouadid-Ahidouch H

    更新日期:2016-01-01 00:00:00

  • Non-antioxidant activities of vitamin E.

    abstract::Molecules in biological systems often can perform more than one function. In particular, many molecules have the ability to chemically scavenge free radicals and thus act in the test tube as antioxidant, but their main biological function is by acting as hormones, ligands for transcription factors, modulators of enzym...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867043365332

    authors: Zingg JM,Azzi A

    更新日期:2004-05-01 00:00:00

  • The Beneficial Hemodynamic Actions of SGLT-2 Inhibitors beyond the Management of Hyperglycemia.

    abstract::Type 2 diabetes mellitus (DM) is a public health burden and its co-existence with hypertension is long established in the context of the metabolic syndrome. Both DM and hypertension are major risk factors, for end-stage renal disease, cardiovascular events and mortality. Strict blood pressure (BP) control in diabetics...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867326666191029111713

    authors: Loutradis C,Papadopoulou E,Angeloudi E,Karagiannis A,Sarafidis P

    更新日期:2020-01-01 00:00:00

  • Conjugation of peptides to antisense interleukin-6 via click chemistry.

    abstract::Low molecular weight oligonucleotides have been discovered to have potential use for gene therapy by selectively inhibiting the expression of certain genes. Chemical conjugation of functional peptides to oligonucleotides can introduce desired properties to the oligonucleotides, such as cell-specific delivery, cellular...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章

    doi:10.2174/0929867320666131119125045

    authors: Wang CF,Auriola S,Hirvonen J,Santos HA

    更新日期:2014-04-01 00:00:00

  • Peptide immunotherapies in Type 1 diabetes: lessons from animal models.

    abstract::Insulin dependent diabetes mellitus (Type 1 diabetes, T1D) is a chronic autoimmune disorder characterized by the destruction of insulin-producing pancreatic beta cells by proinflammatory autoreactive T cells. In the past, several therapeutic approaches have been exploited by immunologists aiming to regulate the autoim...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986711794480230

    authors: Fierabracci A

    更新日期:2011-01-01 00:00:00

  • Chemotherapy of breast cancer in the elderly.

    abstract::Breast cancer arises in about 48% of patients older than 65 years and more than 30% occurs in those over 70 years being the leading cause of cancer-related death in women older than 65. Elderly patients tolerate chemotherapy poorly compared to their younger counterpart because of progressive reduction of organ functio...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867053363261

    authors: Rossi A,Colantuoni G,Maione P,Ferrara C,Airoma G,Barzelloni ML,Castaldo V,Gridelli C

    更新日期:2005-01-01 00:00:00

  • Neurotrophic factors--a tool for therapeutic strategies in neurological, neuropsychiatric and neuroimmunological diseases?

    abstract::Nerve growth factor (NGF) and brain-derived neurotrophic factor (BDNF) belong to the protein family of neurotrophins. They both display profound neuromodulatory functions and are essentially involved in the survival and homeostatic maintenance of central and peripheral neurons during development and adulthood. Moreove...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986707781745578

    authors: Schulte-Herbrüggen O,Braun A,Rochlitzer S,Jockers-Scherübl MC,Hellweg R

    更新日期:2007-01-01 00:00:00

  • Arylpiperazine derivatives acting at 5-HT(1A) receptors.

    abstract::Serotonin (5-hydroxytryptamine, 5-HT) is one of the most attractive targets for medicinal chemists. Among 5-HTRs, the 5-HT(1A) subtype is the best studied and it is generally accepted that it is involved in psychiatric disorders such as anxiety and depression. Several structurally different compounds are known to bind...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867023371030

    authors: López-Rodríguez ML,Ayala D,Benhamú B,Morcillo MJ,Viso A

    更新日期:2002-02-01 00:00:00

  • Genistein aglycone: a dual mode of action anti-osteoporotic soy isoflavone rebalancing bone turnover towards bone formation.

    abstract::Osteoporosis is characterized by reduced bone mass and structural deterioration of bone tissue leading to enhanced bone fragility and a consequent increase in fracture risk. Bone loss further increases in postmenopausal women when the ovaries stop making estrogens. Women undergoing treatment for osteoporosis require l...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986710791959738

    authors: Bitto A,Polito F,Squadrito F,Marini H,D'Anna R,Irrera N,Minutoli L,Granese R,Altavilla D

    更新日期:2010-01-01 00:00:00

  • ADDENDUM: nutraceuticals for protection and healing of gastrointestinal mucosa. Romano M, Vitaglione P, Sellitto S, D'Argenio G. Curr Med Chem 2012, 19: 109-117.

    abstract::This invited review on the beneficial effects of nutraceuticals in the gastrointestinal tract reports previous work conducted by the authors as well as the work by other researchers in this expanding field. The text of our article on several occasions reports sentences very similar or identical to those which appear i...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章

    doi:10.2174/092986732128140825173622

    authors: Romano M

    更新日期:2014-01-01 00:00:00

  • Triglyceride-Rich Lipoproteins as a Source of Proinflammatory Lipids in the Arterial Wall.

    abstract::Apolipoprotein B -containing lipoproteins include triglyceride-rich lipoproteins (chylomicrons and their remnants, and very low-density lipoproteins and their remnants) and cholesterol-rich low-density lipoprotein particles. Of these, lipoproteins having sizes below 70-80 nm may enter the arterial wall, where they acc...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867325666180530094819

    authors: Öörni K,Lehti S,Sjövall P,Kovanen PT

    更新日期:2019-01-01 00:00:00

  • Impact of Natural Dietary Agents on Multiple Myeloma Prevention and Treatment: Molecular Insights and Potential for Clinical Translation.

    abstract::Chemoprevention is based on the use of non-toxic, pharmacologically active agents to prevent tumor progression. In this regard, natural dietary agents have been described by the most recent literature as promising tools for controlling onset and progression of malignancies. Extensive research has been so far performed...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章

    doi:10.2174/0929867325666180629153141

    authors: Raimondi L,De Luca A,Giavaresi G,Barone A,Tagliaferri P,Tassone P,Amodio N

    更新日期:2020-01-01 00:00:00

  • Alpha-galactosylceramide: potential immunomodulatory activity and future application.

    abstract::alpha-Galactosylceramide (alpha-GalCer), is a glycolipid which has been identified as a ligand recognized by a special group of immune T cells, known as invariant NKT cells. alpha-GalCer can powerfully activate invariant NKT cells to produce immunoregulatory cytokines, including interferon-gamma and IL-4, and thereby ...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867043456115

    authors: Hayakawa Y,Godfrey DI,Smyth MJ

    更新日期:2004-01-01 00:00:00

  • Design and Synthesis of Dopaminergic Agonists.

    abstract::The use of dopaminergic agonists is key in the treatment of Parkinson's disease and related central nervous system (CNS) neurodegenerative disorders. Despite there are a number of commercialized dopaminergic agonists that are currently being used successfully in the first stages of the disease, they often fail to prov...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867323666160504103621

    authors: Matute MS,Matute R,Merino P

    更新日期:2016-01-01 00:00:00

  • Pyridine Based Antitumour Compounds Acting at the Colchicine Site.

    abstract::Antimitotics binding at the colchicine site of tubulin are important antitumour and vascular disrupting agents. Pyridines and azines are privileged scaffolds in medicinal chemistry and in recent years many colchicine site ligands (CSL) have incorporated them into their structures with the aim of improving their pharma...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986732311160420104823

    authors: Álvarez R,Aramburu L,Puebla P,Caballero E,González M,Vicente A,Medarde M,Peláez R

    更新日期:2016-01-01 00:00:00

  • In Silico Drug Repositioning for Chagas Disease.

    abstract::Chagas disease is an infectious tropical disease included within the group of neglected tropical diseases. Though historically endemic to Latin America, it has lately spread to high-income countries due to human migration. At present, there are only two available drugs, nifurtimox and benznidazole, approved for this t...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867326666191016114839

    authors: Bellera CL,Alberca LN,Sbaraglini ML,Talevi A

    更新日期:2020-01-01 00:00:00

  • Essentiality, toxicology and chelation therapy of zinc and copper.

    abstract::Both zinc and copper are essential minerals that are required for various cellular functions. Although these metals are essential, they can be toxic at excess amounts, especially in certain genetic disorders. Zinc and copper homeostasis results from a coordinated regulation by different proteins involved in uptake, ex...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986705774462950

    authors: Cai L,Li XK,Song Y,Cherian MG

    更新日期:2005-01-01 00:00:00

  • Signal Transducer and Activator of Transcription Protein 3 (STAT3): An Update on its Direct Inhibitors as Promising Anticancer Agents.

    abstract:BACKGROUND:Since Signal Transducer and Activator of Transcription 3 (STAT3) is a transcription factor which plays an important role in multiple aspects of cancer, including progression and migration, and it is constitutively activated in various human tumors, STAT3 inhibition has emerged as a validated strategy for the...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867325666180719122729

    authors: Gelain A,Mori M,Meneghetti F,Villa S

    更新日期:2019-01-01 00:00:00

  • Histone deacetylase inhibitors: potent anti-leukemic agents.

    abstract::Leukemia is a life threatening disease that has become increasingly common. Many categories of anti-leukemic agents have been developed by probing into the nature of leukemia. Nevertheless, the needs for potent molecules with few side effects are still not satisfied in the current anti-leukemic therapy. Targeted thera...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867322666150416094720

    authors: Bian J,Zhang L,Han Y,Wang C,Zhang L

    更新日期:2015-01-01 00:00:00

  • Gossypol: prototype of inhibitors targeted to dinucleotide folds.

    abstract::Gossypol, a disesquiterpene from cottonseed, exhibits multiple biological properties, including male antifertility activity and anticancer activity. Gossypol also inhibits the growth of numerous parasitic organisms and shows antiviral activity against a number of enveloped viruses, including the AIDS virus. Derivative...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867003375119

    authors: Vander Jagt DL,Deck LM,Royer RE

    更新日期:2000-04-01 00:00:00

  • Ecto-ADP-ribosyltransferases (ARTs): emerging actors in cell communication and signaling.

    abstract::Mammalian ecto ADP-ribosyltransferases (ARTs) constitute a family of structurally related proteins expressed on the cell surface or secreted in the extracellular compartment. Using NAD+ as substrate, they transfer ADP-ribose groups onto target proteins. In contrast to intracellular poly(ADP-ribosyl)transferases (PARPs...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867043455611

    authors: Seman M,Adriouch S,Haag F,Koch-Nolte F

    更新日期:2004-04-01 00:00:00

  • Quinoline-based antifungals.

    abstract::Although the assortment of antifungal drugs is broad, the most commonly used agents have major drawbacks. Toxicity, serious side effects or the emergence of drug resistance are amongst them. New drugs and drug candidates under clinical trials do not guarantee better pharmacological parameters. These new medicines may ...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/092986710791163966

    authors: Musiol R,Serda M,Hensel-Bielowka S,Polanski J

    更新日期:2010-01-01 00:00:00

  • Recent Progress of Benzimidazole Hybrids for Anticancer Potential.

    abstract::This review presents the detailed account of factors leading to cancer and design strategy for the synthesis of benzimidazole derivatives as anticancer agents. The recent survey for cancer treatment in Cancer facts and figures 2017 American Chemical Society has shown progressive development in fighting cancer. Researc...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867326666190808122929

    authors: Akhtar MJ,Yar MS,Sharma VK,Khan AA,Ali Z,Haider MDR,Pathak A

    更新日期:2020-01-01 00:00:00

  • Pharmacological inhibition of protein tyrosine phosphatase 1B: a promising strategy for the treatment of obesity and type 2 diabetes mellitus.

    abstract::Obesity and metabolic syndrome represent major public health problems, and are the biggest preventable causes of death worldwide. Obesity is the leading risk factor for type 2 diabetes mellitus (T2DM), cardiovascular diseases and non-alcoholic fatty liver disease. Obesity-associated insulin resistance, which is charac...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867311320210001

    authors: Panzhinskiy E,Ren J,Nair S

    更新日期:2013-01-01 00:00:00

  • Novel Inflammatory Indices in Aortic Disease.

    abstract::Inflammation plays a critical role in the atherosclerotic process in various vascular beds, starting from endothelial dysfunction and counting all stages of plaque development. The significant contribution of inflammation in the initiation and progression of atherosclerosis has been documented over many years but its ...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867322666150630141035

    authors: Vavuranakis M,Kariori M,Vrachatis D,Siasos G,Kalogeras K,Bei E,Moldovan C,Lavda M,Aznaouridis K,Oikonomou E,Tousoulis D

    更新日期:2015-01-01 00:00:00

  • Neuroprotective properties of peroxisome proliferator-activated receptor alpha (PPARα) and its lipid ligands.

    abstract::Signalling lipids are known to control a wide array of cellular processes, including cell proliferation, apoptosis, migration, and energy metabolism. Fatty acids and their derivatives, eicosanoids, phosphoinositides, sphingolipids, some cannabinoid-like molecules bind and activate nuclear receptors, including peroxiso...

    journal_title:Current medicinal chemistry

    pub_type: 杂志文章,评审

    doi:10.2174/0929867321666140303143455

    authors: Fidaleo M,Fanelli F,Ceru MP,Moreno S

    更新日期:2014-01-01 00:00:00