57 results on '"computer-aided drug design"'
Search Results
2. Targeting serotonin receptors with phytochemicals – an in-silico study
3. CSearch: chemical space search via virtual synthesis and global optimization
4. Teaching old docks new tricks with machine learning enhanced ensemble docking
5. Hamiltonian diversity: effectively measuring molecular diversity by shortest Hamiltonian circuits
6. Leveraging computational tools to combat malaria: assessment and development of new therapeutics
7. Identification of potential MMP-8 inhibitors through virtual screening of natural product databases
8. In Silico Evaluation of Bioactive Compounds of Citrullus lanatus as Potential Noncovalent KRAS Inhibitors in the Treatment of Human Cancer
9. Design, in silico Evaluation, and Determination of Antitumor Activity of Potential Inhibitors Against Protein Kinases: Application to BCR-ABL Tyrosine Kinase
10. Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations
11. MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling
12. Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors
13. VGSC-DB: an online database of voltage-gated sodium channels
14. 3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
15. Pharmacophore based in silico study with laboratory verification—environmental explanation of prostate cancer recurrence
16. Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective
17. Identification of potential inhibitors of Trichomonas vaginalis iron-containing superoxide dismutase by computer-aided drug design approach
18. Comparative transcriptomics and network pharmacology analysis to identify the potential mechanism of celastrol against osteoarthritis
19. Artificial intelligence to deep learning: machine intelligence approach for drug discovery
20. SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
21. Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
22. Identification of benzamide inhibitors of histone deacetylase 1 from Babesia and Theileria species via high-throughput virtual screening and molecular dynamics simulations
23. Computer-aided identification of a series of novel ligands showing high potency as hepatitis C virus NS3/4A protease inhibitors
24. Advances in the molecular understanding of G protein-coupled receptors and their future therapeutic opportunities
25. Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities
26. Predicting the bioactivity of 2-alkoxycarbonylallyl esters as potential antiproliferative agents against pancreatic cancer (MiaPaCa-2) cell lines: GFA-based QSAR and ELM-based models with molecular docking
27. In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line
28. Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
29. AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
30. Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3
31. Implications of protein conformations to modifying novel inhibitor Oseltamivir for 2009 H1N1 influenza A virus by simulation and docking studies
32. SAMPL6 host–guest challenge: binding free energies via a multistep approach
33. Conformational ensemble comparison for small molecules in drug discovery
34. QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method
35. Click chemistry in silico, docking, quantum chemical calculations, and molecular dynamics simulations to identify novel 1,2,4-triazole-based compounds as potential aromatase inhibitors
36. TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data
37. Chemoinformatics: a perspective from an academic setting in Latin America
38. Bioactive focus in conformational ensembles: a pluralistic approach
39. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations
40. Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEP+
41. Sirtuin 5: a review of structure, known inhibitors and clues for developing new inhibitors
42. Urgency and austerity as drivers of success
43. Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations
44. Overview of the SAMPL5 host–guest challenge: Are we doing better?
45. Computer simulation in molecular medicine and drug design
46. Adenosine Monophosphate-Activated Protein Kinase (AMPK) as a Diverse Therapeutic Target: A Computational Perspective
47. Role of computer-aided drug design in modern drug discovery
48. Obituary: Toshio Fujita, QSAR pioneer
49. Dual acting HIV inhibitors: integrated rational in silico design strategy
50. Computer search for molecular mechanisms of ulcerogenic action of non-steroidal anti-inflammatory drugs
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