Keyword Connections

virtual screening

Journals

19

1 Bioorganic chemistry

2 Molecules (Basel, Switzerland)

3 Food chemistry

4 The Journal of organic chemistry

5 Medicine

6 Proceedings of the National Academy of Sciences of the United States of America

7 Computers in biology and medicine

8 JAMA pediatrics

9 water science and technology : a journal of the international association on water pollution research

10 journal of molecular graphics & modelling

11 Trials

12 Diabetes care

13 Journal of biomolecular structure & dynamics

14 Pest management science

15 Future medicinal chemistry

16 bioinformation

17 Journal of the College of Physicians and Surgeons--Pakistan : JCPSP

18 Antiviral research

19 Italian journal of dermatology and venereology

Research Groups

0

No Research Group Connected

Bibliographies

55

1 Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.

2 Variations in Diabetes Prevalence in Low-, Middle-, and High-Income Countries: Results From the Prospective Urban and Rural Epidemiological Study.

3 Using a tailored health information technology- driven intervention to improve health literacy and medication adherence in a Pakistani population with vascular disease (Talking Rx) - study protocol for a randomized controlled trial.

4 Preload Versus Coload and Vasopressor Requirement for the Prevention of Spinal Anesthesia Induced Hypotension in Non-Obstetric Patients.

5 Epidemiology of Breast Cancer at the Shaukat Khanum Memorial Cancer Hospital and Research Center, Lahore, Pakistan.

6 Molecular Distribution of Deafness Loci in Various Ethnic Groups of the Punjab, Pakistan.

7 Anthropometric Characterization of Impaired Fetal Growth: Risk Factors for and Prognosis of Newborns With Stunting or Wasting.

8 Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24.

9 Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria.

10 Using attribution to decode binding mechanism in neural network models for chemistry.

11 AdditiveChem: A comprehensive bioinformatics knowledge-base for food additive chemicals.

12 Prediction Methods of Herbal Compounds in Chinese Medicinal Herbs.

13 Virtual Screening, Synthesis, and Bioactivity Evaluation for the Discovery of β-N-acetyl-D-hexosaminidase Inhibitors.

14 Structural-based virtual screening and in vitro assays for small molecules inhibiting the feline coronavirus 3CL protease as a surrogate platform for coronaviruses.

15 Effect of liquid digestate recirculation on biogas production and enzyme activities for anaerobic digestion of corn straw.

16 Prioritizing potential use of urban treated wastewater using expert-oriented and multi-criteria decision-making approaches: a case study in Iran.

17 Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy

18 lead identification for the k-ras protein: virtual screening and combinatorial fragment-based approaches

19 designing modulators of monoamine transporters using virtual screening techniques

20 targeting the protein tunnels of the urease accessory complex: a theoretical investigation

21 in search of selective 11β-hsd type 1 inhibitors without nephrotoxicity: an approach to resolve the metabolic syndrome by virtual based screening

22 virtual screening of fda-approved drugs against lasr of <i>pseudomonas aeruginosa</i> for antibiofilm potential

23 molecular motions as a drug target: mechanistic simulations of anthrax toxin edema factor function led to the discovery of novel allosteric inhibitors

24 a computational design approach for virtual screening of peptide interactions across k+ channel families

25 inhibition and biochemical characterization of methicillin-resistant staphylococcus aureus shikimate dehydrogenase: an in silico and kinetic study

26 discovery of natural products as novel and potent fxr antagonists by virtual screening

27 molecular docking and structure-based drug design strategies

28 identification of novel protein kinase receptor type 2 inhibitors using pharmacophore and structure-based virtual screening

29 extremely randomized machine learning methods for compound activity prediction

30 Identification of a sub-micromolar, non-peptide inhibitor of β-secretase with low neural cytotoxicity through in silico screening

31 Structure-Based Virtual Screening, Synthesis and Biological Evaluation of Potential FAK-FAT Domain Inhibitors for Treatment of Metastatic Cancer

32 One-Pot, Multicomponent, Diastereoselective, Green Synthesis of 3,4-Dihydro-2-benzo[][1,4]oxazine Analogues.

33 Virtual screening, molecular docking, molecular dynamics, and MM-GBSA approaches identify prospective fructose-1,6-bisphosphatase inhibitors from pineapple for diabetes management.

34 Immune-mediated oral mucosal pathology: a comprehensive review and update for clinicians. Part I.

35 An Updated Review on Marine Anticancer Compounds: The Use of Virtual Screening for the Discovery of Small-Molecule Cancer Drugs

36 Protection of Primary Dopaminergic Midbrain Neurons Through Impact of Small Molecules Using Virtual Screening of GPR139 Supported by Molecular Dynamic Simulation and Systems Biology.

37 Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes

38 The Virtual Screening of the Drug Protein with a Few Crystal Structures Based on the Adaboost-SVM.

39 Docking-based inverse virtual screening strategy for identification of novel protein targets for triclosan.

40 Design, synthesis and anticancer activity of new thiazole-tetrazole or triazole hybrid glycosides targeting CDK-2 via structure-based virtual screening

41 Discovery of benzo[cd]indol-2-one and benzylidene-thiazolidine-2,4-dione as new classes of NLRP3 inflammasome inhibitors via ER-β structure based virtual screening.

42 Discovery of benzo[cd]indol-2-one and benzylidene-thiazolidine-2,4-dione as new classes of NLRP3 inflammasome inhibitors via ER-β structure based virtual screening

43 Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach.

44 Biased Diversity for Effective Virtual Screening.

45 Corrigendum to "Discovery of new azoles with potent activity against Candida spp. and Candida albicans biofilms through virtual screening" [Eur. J. Med. Chem. 179 (2019) 634-648].

46 Virtual screening and repurposing of FDA approved drugs against COVID-19 main protease

47 Structure-based Virtual Screening and Molecular Dynamic Simulation Studies of the Natural Inhibitors of SARS-CoV-2 Main Protease

48 accidental interaction between pdz domains and diclofenac revealed by nmr-assisted virtual screening

49 qsar-assisted virtual screening of lead-like molecules from marine and microbial natural sources for antitumor and antibiotic drug discovery

50 a quantum-based similarity method in virtual screening

51 a qsar approach for virtual screening of lead-like molecules en route to antitumor and antibiotic drugs from marine and microbial natural products

52 identification of bichalcones as sirtuin inhibitors by virtual screening and in vitro testing

53 discovering novel alternaria solani succinate dehydrogenase inhibitors by in silico modeling and virtual screening strategies to combat early blight

54 repositioning fda drugs as potential cruzain inhibitors from trypanosoma cruzi: virtual screening, in vitro and in vivo studies

55 Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study