☆ 4.7 Article

Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interface

SCIENTIFIC REPORTS (2023)

Related references

Note: Only part of the references are listed.

Article Biochemistry & Molecular Biology

In silico screening of natural compounds to inhibit interaction of human ACE2 receptor and spike protein of SARS-CoV-2 for the prevention of COVID-19

Priyanka Sharma et al.

Summary: A computational investigation identified potential phytochemicals that can inhibit the entry of SARS-CoV-2 into human cells. These compounds showed good stability and dynamics behavior, making them promising candidates for antiviral drug development.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)

Add to Collection

Article Biochemistry & Molecular Biology

Receptor binding and complex structures of human ACE2 to spike RBD from omicron and delta SARS-CoV-2

Pengcheng Han et al.

Summary: The study found that the omicron variant, unlike other variants, has a similar affinity to the human receptor ACE2 as the prototype variant. Multiple mutations in the omicron variant may compensate for both immune escape and transmissibility. The complex structures of the omicron and delta variants binding to ACE2 provide insights into how specific mutations affect the binding.

CELL (2022)

Add to Collection

Review Biochemistry & Molecular Biology

SARS-CoV-2 and its variants of concern including Omicron: A never ending pandemic

Ranjan K. Mohapatra et al.

Summary: The ongoing COVID-19 pandemic has caused high morbidity and mortality. The virus originated from bats and pangolins and has been spreading globally through human-to-human transmission. Although vaccines have been developed at an unprecedented speed, their safety and efficacy are still being debated. Additionally, new variants of the virus continue to emerge, which may be more transmissible and less sensitive to immune responses.

CHEMICAL BIOLOGY & DRUG DESIGN (2022)

Add to Collection

Article Multidisciplinary Sciences

How does Omicron spread so fast? A high viral load isn’t the answer

Max Kozlov

NATURE (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Therapeutic target database update 2022: facilitating drug discovery with enriched comparative data of targeted agents

Ying Zhou et al.

Summary: Drug discovery relies not only on knowledge of drugs and targets, but also on understanding comparative agents and targets. This study introduces a major update to the Therapeutic Target Database, providing valuable data on poor binders, non-binders, prodrug-drug pairs, co-targets, and drug-like properties, as well as additional features for advanced search and cross-links to target structures. The database is accessible without login requirement at: https://idrblab.org/ttd/.

NUCLEIC ACIDS RESEARCH (2022)

Add to Collection

Article Immunology

Omicron: A Heavily Mutated SARS-CoV-2 Variant Exhibits Stronger Binding to ACE2 and Potently Escapes Approved COVID-19 Therapeutic Antibodies

Masaud Shah et al.

Summary: The new SARS-CoV-2 variant Omicron has enhanced transmissibility and multiple mutations that may weaken the effectiveness of therapeutic antibodies. Computational studies have shown that Omicron binds to ACE2 with a higher strength and specific mutations contribute significantly to the binding energies. These mutations also result in a drop in the electrostatic potential between RBDOmic and monoclonal antibodies, particularly etesevimab, bamlanivimab, and CT-p59. Sotrovimab, which targets a conserved epitope on the Spike protein, could be used as a cocktail therapy for Omicron-driven COVID-19.

FRONTIERS IN IMMUNOLOGY (2022)

Add to Collection

Article Nursing

Antihistamines for Postacute Sequelae of SARS-CoV-2 Infection

Melissa D. Pinto et al.

Summary: PASC is an emerging global health crisis without established treatment. Two cases of PASC showed significant improvement in symptoms and ability to perform daily activities after the administration of over-the-counter antihistamines. Further research is needed to understand the potential role of histamine in the pathogenesis of PASC and explore the clinical benefits of antihistamines in its treatment.

JNP- THE JOURNAL FOR NURSE PRACTITIONERS (2022)

Add to Collection

Article Multidisciplinary Sciences

Compound screen identifies the small molecule Q34 as an inhibitor of SARS-CoV-2 infection

Qi Cui et al.

Summary: The study identified a small molecule compound, Q34, that can efficiently block the cellular entry of SARS-CoV-2 into human cells and has a favorable safety profile, showing potential as prophylactics and therapeutics for COVID-19 and future pandemics.

ISCIENCE (2022)

Add to Collection

Article Biochemistry & Molecular Biology

In silico screening of FDA approved drugs against ACE2 receptor: potential therapeutics to inhibit the entry of SARS-CoV-2 to human cells

Selvaraj Ayyamperumal et al.

Summary: The initiation of COVID-19 viral infection involves the binding of SARS-CoV-2 to the host surface receptor ACE2, followed by activation of viral genome release in endosomes through acidic proteases. Our study identifies five potential compounds that could bind to ACE2 receptor and prevent its recognition by the virus SARS-CoV-2.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)

Add to Collection

Article Infectious Diseases

Hospital admission and emergency care attendance risk for SARS-CoV-2 delta (B.1.617.2) compared with alpha (B.1.1.7) variants of concern: a cohort study

Katherine A. Twohig et al.

Summary: A study in England found that patients with COVID-19 infected with the delta variant were more likely to be admitted to hospital or attend emergency care compared to those infected with the alpha variant. This suggests that outbreaks of the delta variant in unvaccinated populations may pose a greater burden on healthcare services.

LANCET INFECTIOUS DISEASES (2022)

Add to Collection

Article Infectious Diseases

Transitioning to endemicity with COVID-19 research

The Lancet Infectious Diseases

LANCET INFECTIOUS DISEASES (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Synthetic Heparan Sulfate Mimetic Pixatimod (PG545) Potently Inhibits SARS-CoV-2 by Disrupting the Spike-ACE2 Interaction

Scott E. Guimond et al.

Summary: This study found that the synthetic HS mimetic pixatimod can interact with the receptor binding domain of the SARS-CoV-2 spike protein and directly inhibit its binding to ACE2. The results show that pixatimod can effectively inhibit the infection of multiple clinical isolates of SARS-CoV-2 virus and has broad potency against various variants. In a mouse model, pixatimod also reduces viral titers and weight loss. This study provides strong evidence for the potential use of synthetic HS mimetics as a therapeutic approach for COVID-19.

ACS CENTRAL SCIENCE (2022)

Add to Collection

Article Pediatrics

Immunopathology of SARS-CoV-2 Infection: A Focus on T Regulatory and B Cell Responses in Children Compared with Adults

Gabriele Di Sante et al.

Summary: While COVID-19 has a massive clinical impact on adults, children mostly experience mild or even asymptomatic infections. This study found differences in cytokine levels and T and B cell subpopulations between infected children and adults, suggesting distinct immunopathology in pediatric infection. These findings could potentially inform vaccination strategies for children.

CHILDREN-BASEL (2022)

Add to Collection

Article Microbiology

Selection of Bis-Indolyl Pyridines and Triphenylamines as New Inhibitors of SARS-CoV-2 Cellular Entry by Modulating the Spike Protein/ACE2 Interfaces

Delphine Lapaillerie et al.

Summary: Through screening with an in silico virtual molecular model, we identified AB-00011778 as a compound that can block the infectivity of SARS-CoV-2 and inhibit viral replication.

ANTIMICROBIAL AGENTS AND CHEMOTHERAPY (2022)

Add to Collection

Article Biology

Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods

Maryam Ebrahimi et al.

Summary: This study aims to identify drugs that can inhibit the variants of the spike protein of SARS-CoV-2 through virtual screening, molecular docking, molecular dynamics simulation, and calculations. The FDA approved drugs Atovaquone and Praziquantel were found to be the best candidates for inhibition.

COMPUTERS IN BIOLOGY AND MEDICINE (2022)

Add to Collection

Article Medicine, General & Internal

Recovering or Persisting: The Immunopathological Features of SARS-CoV-2 Infection in Children

Danilo Buonsenso et al.

Summary: This study investigated the cellular immunological responses of children with COVID-19, including those with acute infection, recovered individuals, and those with persistent symptoms. The study found that children with long-term COVID may have compromised adaptive immune responses and imbalances in T and B cell subsets, which could contribute to the persistence of symptoms.

JOURNAL OF CLINICAL MEDICINE (2022)

Add to Collection

Review Immunology

Biological Properties of SARS-CoV-2 Variants: Epidemiological Impact and Clinical Consequences

Reem Hoteit et al.

Summary: This review investigates the key variants and mutations of the novel coronavirus, exploring their transmission rates and their relationship with epidemiological factors, and compares them to previous coronaviruses. The study provides important information on these variants, including their transmissibility, infectivity rate, disease severity, affinity for host receptors, viral load, reproduction number, vaccine effectiveness, and vaccine breakthroughs.

VACCINES (2022)

Add to Collection

Article Multidisciplinary Sciences

An L-theanine derivative targets against SARS-CoV-2 and its Delta and Omicron variants

Jing Lu et al.

Summary: Recent research has discovered that L-theanine from tea and its derivative TBrC have potential inhibitory activities against SARS-CoV-2, as well as anti-tumor effects on lung cancer cells without affecting normal lung cells. This suggests a potential protective effect of TBrC and L-theanine against pulmonary damage in patients infected with SARS-CoV-2, particularly lung cancer patients.

HELIYON (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Quinolizidines as Novel SARS-CoV-2 Entry Inhibitors

Li Huang et al.

Summary: A series of aloperine derivatives have been found to inhibit the entry of SARS-CoV-2 into host cells and are effective against Delta and Omicron variants. Compound 5 is the most potent aloperine derivative, capable of inhibiting viral entry before fusion.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Add to Collection

Article Multidisciplinary Sciences

Could a nose spray a day keep COVID away?

Max Kozlov

NATURE (2022)

Add to Collection

Article Chemistry, Medicinal

Broad-Spectrum Small-Molecule Inhibitors of the SARS-CoV-2 Spike-ACE2 Protein-Protein Interaction from a Chemical Space of Privileged Protein Binders

Sung-Ting Chuang et al.

Summary: Promising small-molecule inhibitors (SMIs) have been identified that can inhibit the interaction between SARS-CoV-2 and ACE2, preventing viral entry into cells. These SMIs also show activity against variants of concern and other coronaviruses. These findings provide a hopeful starting point for the development of novel broad-spectrum small-molecule antivirals.

PHARMACEUTICALS (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein

Giuseppe Deganutti et al.

Summary: The recent outbreak of SARS-CoV-2 has spurred an unprecedented scientific effort to combat COVID-19. One approach involves repurposing drugs to target essential proteins for virus replication. Studies have identified a potential drug capable of disrupting the interaction between the virus spike protein and human ACE2 receptor, offering promise in slowing or preventing infection.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Identification of antiviral antihistamines for COVID-19 repurposing

Leah R. Reznikov et al.

Summary: The urgency to identify therapies that prevent SARS-CoV-2 infection and enhance COVID-19 outcomes is emphasized. The study identified potential repurposed antihistamine drugs with in vitro antiviral activity against SARS-CoV-2 through mining electronic health records. Clinical studies are recommended to evaluate the effectiveness of these antihistamines for disease prevention and treatment.

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2021)

Add to Collection

Review Cell Biology

Histamine receptors and COVID-19

Madeleine Ennis et al.

Summary: Reports on the potential benefits of the over-the-counter histamine H-2 receptor antagonist famotidine in treating COVID-19 began to emerge in April 2020. However, clinical trials are still ongoing to confirm these findings. Studies suggest that famotidine may have an immunomodulatory effect on COVID-19 inflammation, rather than a direct antiviral action against SARS-CoV-2.

INFLAMMATION RESEARCH (2021)

Add to Collection

Article Biochemistry & Molecular Biology

Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking

Nischal Karki et al.

Summary: Global cooperation is crucial in identifying potential pharmaceutical treatments and vaccines in the COVID-19 pandemic. The application of deep neural networks and screening of large compound libraries can effectively assist researchers in finding molecules that may treat COVID-19.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Add to Collection

Article Virology

In vitro activity of itraconazole against SARS-CoV-2

Ellen Van Damme et al.

Summary: Vaccination is essential in preventing COVID-19, but antivirals also play an important role. Itraconazole and its metabolite 17-OH itraconazole demonstrated some antiviral activity against SARS-CoV-2 in vitro, but did not show beneficial effects in a clinical study.

JOURNAL OF MEDICAL VIROLOGY (2021)

Add to Collection

Article Chemistry, Medicinal

Structure-Based Design of Potent Selective Nanomolar Type-II Inhibitors of Glycogen Synthase Kinase-3β

Matthew P. Davies et al.

Summary: The study introduces the in silico design, screening, and in vitro validation of potent GSK-3 beta type-II inhibitors, leading to the identification of highly potent nanomolar inhibitors with potential neuroprotective effects. The designed inhibitors show promise as a potential route toward more clinically effective GSK-3 beta inhibitors.

JOURNAL OF MEDICINAL CHEMISTRY (2021)

Add to Collection

Article Immunology

Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study

Abdul Ashik Khan et al.

Summary: Through molecular docking and molecular dynamics studies, it was found that Cefpiramide (CPM) showed the highest binding affinity of -9.1 kcal/mol and effectively binds and blocks ACE-2 receptor efficiently.

MICROBIAL PATHOGENESIS (2021)

Add to Collection

Article Multidisciplinary Sciences

Genomic characterization and epidemiology of an emerging SARS-CoV-2 variant in Delhi, India

Mahesh S. Dhar et al.

Summary: Delhi experienced multiple severe outbreaks in 2020, reaching a seropositivity rate of >50% by 2021. The Delta variant's high transmissibility and immune evasion led to a surge in cases in Delhi.

SCIENCE (2021)

Add to Collection

Article Multidisciplinary Sciences

Bepridil is potent against SARS-CoV-2 in vitro

Erol C. Vatansever et al.

Summary: Through computational docking analysis, several FDA/EMA-approved drugs were found to inhibit the main protease of SARS-CoV-2, with three drugs showing strong antiviral activity by interfering with viral entry into host cells and inhibiting viral proteins in infected cells, especially bepridil demonstrating significant anti-SARS-CoV-2 activity in cell experiments.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

Add to Collection

Article Multidisciplinary Sciences

Estimated transmissibility and impact of SARS-CoV-2 lineage B.1.1.7 in England

Nicholas G. Davies et al.

Summary: A new variant of SARS-CoV-2 has emerged in England, with a higher reproduction number and potential for large resurgences of COVID-19 cases. Without stringent control measures, it is projected that COVID-19 hospitalizations and deaths in England for the first 6 months of 2021 will exceed those in 2020. The variant has spread globally and exhibited similar transmission increases in Denmark, Switzerland, and the United States.

SCIENCE (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction

Jiacheng Xiong et al.

Summary: This study presented the virtual screening and experimental validation of two novel inhibitors (DC-RA016 and DC-RA052) targeting SARS-CoV-2 S-RBD/ACE2 interaction, showing their potential antiviral activity.

FRONTIERS IN CHEMISTRY (2021)

Add to Collection

Article Chemistry, Medicinal

Targeting SARS-CoV-2 Spike Protein/ACE2 Protein-Protein Interactions: a Computational Study

Davide Pirolli et al.

Summary: The spike glycoprotein of SARS-CoV-2 plays a crucial role in virus entry by binding to the host cell's ACE2 receptor. Protein-protein interactions between the RBD of SARS-CoV-2 and human ACE2 could be targeted for drug development to inhibit virus entry. Machine learning approaches were used for structure-based virtual screening to discover potential inhibitors from the ZINC database, leading to the identification of a promising scaffold for the development of new treatments for SARS-CoV-2 infection.

MOLECULAR INFORMATICS (2021)

Add to Collection

Article Pharmacology & Pharmacy

COVID-19: Famotidine, Histamine, Mast Cells, and Mechanisms

Robert W. Malone et al.

Summary: SARS-CoV-2 infection is necessary but not sufficient for COVID-19 development, and currently there are no approved prophylactic measures for COVID-19. Clinical data suggests that famotidine may help mitigate COVID-19 symptoms, but the mechanism of action remains unclear. New multi-drug treatment strategies for COVID-19 based on repurposing existing drugs are being developed and tested worldwide.

FRONTIERS IN PHARMACOLOGY (2021)

Add to Collection

Article Medicine, General & Internal

Itraconazole for COVID-19: preclinical studies and a proof-of-concept randomized clinical trial

Laurens Liesenborghs et al.

Summary: Itraconazole showed in vitro activity against SARS-CoV-2, but did not demonstrate efficacy in hamster models and clinical trials.

EBIOMEDICINE (2021)

Add to Collection

Article Biology

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

Vikash Kumar et al.

Summary: Our study utilized long molecular dynamics (MD) simulations to explore the conformational plasticity of the SARS-CoV-2 RBD, identifying representative conformations through clustering analysis. Screening FDA approved drugs against the predicted binding site at the ACE2-RBD interface yielded 18 drugs with top docking scores. Further investigation using MD simulations showed that 6 drugs exhibited stable binding with RBD at the ACE2-RBD interface, with 3 of them showing significantly enhanced binding after the simulations.

COMPUTERS IN BIOLOGY AND MEDICINE (2021)

Add to Collection

Article Chemistry, Physical

OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

Chao Lu et al.

Summary: The development and validation of the OPLS4 force field, which builds upon previous work with OPLS3e, improved model accuracy on challenging regimes of drug-like chemical space. A novel parametrization strategy for charged species was introduced, leading to improved accuracy on benchmarks assessing small-molecule solvation and protein-ligand binding.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Multidisciplinary Sciences

Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2

Nir Drayman et al.

Summary: This study identified a drug called masitinib that can inhibit the replication of both SARS-CoV-2 and OC43 virus, and acts by competitively inhibiting 3CLpro. The drug showed strong antiviral effects in in vivo experiments on mice infected with SARS-CoV-2, and was effective against multiple variants in vitro.

SCIENCE (2021)

Add to Collection

Article Pediatrics

Evidence of lung perfusion defects and ongoing inflammation in an adolescent with post-acute sequelae of SARS-CoV-2 infection

Danilo Buonsenso et al.

LANCET CHILD & ADOLESCENT HEALTH (2021)

Add to Collection

Article Developmental Biology

The Development of SARS-CoV-2 Variants: The Gene Makes the Disease

Raquel Perez-Gomez

Summary: The emergence of novel coronavirus SARS-CoV-2 led to the COVID-19 pandemic with mutations occurring, some of which improving viral functions. Mutations in the virus spike protein play a significant role in infectivity, transmissibility, and immune escape, impacting the ongoing pandemic.

JOURNAL OF DEVELOPMENTAL BIOLOGY (2021)

Add to Collection

Article Multidisciplinary Sciences

SARS-CoV-2 B.1.617.2 Delta variant replication and immune evasion

Petra Mlcochova et al.

Summary: The B.1.617.2 (Delta) variant of SARS-CoV-2 has lower sensitivity to antibodies and higher replication efficiency compared to other lineages, which may contribute to its dominance and reduced vaccine effectiveness, highlighting the need for continued infection control measures post-vaccination.

NATURE (2021)

Add to Collection

Article Respiratory System

Effect of fexofenadine hydrochloride on allergic rhinitis aggravated by air pollutants

Anne K. Ellis et al.

Summary: Research has shown that diesel exhaust particles (DEP) can aggravate allergic rhinitis symptoms caused by ragweed, while fexofenadine HCl 180 mg has been proven effective in alleviating these symptoms exacerbated by air pollution.

ERJ OPEN RESEARCH (2021)

Add to Collection

Article Multidisciplinary Sciences

A pneumonia outbreak associated with a new coronavirus of probable bat origin

Peng Zhou et al.

NATURE (2020)

Add to Collection

Article Biochemistry & Molecular Biology

Structure, Function, and Antigenicity of the SARS-CoV-2 Spike Glycoprotein

Alexandra C. Walls et al.

CELL (2020)

Add to Collection

Article Multidisciplinary Sciences

Cell entry mechanisms of SARS-CoV-2

Jian Shang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Add to Collection

Article Multidisciplinary Sciences

Structural basis of receptor recognition by SARS-CoV-2

Jian Shang et al.

NATURE (2020)

Add to Collection

Letter Cell Biology

Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV-2 infection in vitro

Jia Liu et al.

CELL DISCOVERY (2020)

Add to Collection

Article Multidisciplinary Sciences

Structure-based drug designing and immunoinformatics approach for SARS-CoV-2

Pritam Kumar Panda et al.

SCIENCE ADVANCES (2020)

Add to Collection

Article Pharmacology & Pharmacy

Dual-histamine receptor blockade with cetirizine - famotidine reduces pulmonary symptoms in COVID-19 patients

Reed B. Hogan et al.

PULMONARY PHARMACOLOGY & THERAPEUTICS (2020)

Add to Collection

Editorial Material Multidisciplinary Sciences

VIEWPOINT: COVID-19 Will SARS-CoV-2 become endemic?

Jeffrey Shaman et al.

SCIENCE (2020)

Add to Collection

Article Multidisciplinary Sciences

Quantifying the adhesive strength between the SARS-CoV-2 S-proteins and human receptor and its effect in therapeutics

Mauricio Ponga

SCIENTIFIC REPORTS (2020)

Add to Collection

Article Pharmacology & Pharmacy

Predicting Drug Interactions with Human Equilibrative Nucleoside Transporters 1 and 2 Using Functional Knockout Cell Lines and Bayesian Modeling

Siennah R. Miller et al.

MOLECULAR PHARMACOLOGY (2020)

Add to Collection

Article Multidisciplinary Sciences

Serum S100B protein as a marker of severity in Covid-19 patients

Antonio Aceti et al.

SCIENTIFIC REPORTS (2020)

Add to Collection

Review Pharmacology & Pharmacy

Advances in delivery of Irinotecan (CPT-11) active metabolite 7-ethyl-10-hydroxycamptothecin

Jingxing Si et al.

INTERNATIONAL JOURNAL OF PHARMACEUTICS (2019)

Add to Collection

Article Biochemistry & Molecular Biology

Structural model of the full-length Ser/Thr protein kinase StkP from S. pneumoniae and its recognition of peptidoglycan fragments

Benedetta Righino et al.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2018)

Add to Collection

Article Chemistry, Medicinal

Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces

Phani Ghanakota et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Add to Collection

Article Multidisciplinary Sciences

Identification and antitumor activity of a novel inhibitor of the NIMA-related kinase NEK6

Marta De Donato et al.

SCIENTIFIC REPORTS (2018)

Add to Collection

Article Biochemical Research Methods

Convolutional neural network based on SMILES representation of compounds for detecting chemical motif

Maya Hirohara et al.

BMC BIOINFORMATICS (2018)

Add to Collection

Article Chemistry, Medicinal

Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA

P. A. Greenidge et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Add to Collection

Review Biochemistry & Molecular Biology

Itraconazole: an update on pharmacology and clinical use for treatment of invasive and allergic fungal infections

Jodi Lestner et al.

EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2013)

Add to Collection

Article Biochemistry & Molecular Biology

HMDB 3.0-The Human Metabolome Database in 2013

David S. Wishart et al.

NUCLEIC ACIDS RESEARCH (2013)

Add to Collection

Article Chemistry, Medicinal

Identifying and Characterizing Binding Sites and Assessing Druggability

Thomas A. Halgren

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)

Add to Collection

Review Chemistry, Multidisciplinary

Integrated modeling program, applied chemical theory (IMPACT)

JL Banks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Add to Collection

Article Chemistry, Medicinal

ZINC - A free database of commercially available compounds for virtual screening

JJ Irwin et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

Add to Collection

Article Chemistry, Medicinal

Are free energy calculations useful in practice? A comparison with rapid scoring functions for the p38 MAP kinase protein system

DA Pearlman et al.

JOURNAL OF MEDICINAL CHEMISTRY (2001)

Add to Collection

Review Pharmacology & Pharmacy

Repaglinide - A review of its therapeutic use in type 2 diabetes mellitus

CR Culy et al.

DRUGS (2001)

Add to Collection

Article Pharmacology & Pharmacy

Fexofenadine - A review of its use in the management of seasonal allergic rhinitis and chronic idiopathic urticaria

K Simpson et al.

DRUGS (2000)

Add to Collection

© Peeref 2019-2024. All rights reserved.