46 results on '"Marrero-Ponce, Yovani"'
Search Results
2. Macromolecular crowding impact on anti-CRISPR AcrIIC3/NmeCas9 complex: Insights from scaled particle theory, molecular dynamics, and elastic networks models
3. The minimal and the optimal size for two different types of encapsulated replicator systems
4. LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs
5. Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors
6. Computational fishing of new DNA methyltransferase inhibitors from natural products
7. Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes
8. Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
9. A Hooke׳s law-based approach to protein folding rate
10. A sequential procedure for rapid and accurate identification of putative trichomonacidal agents
11. A physics-based scoring function for protein structural decoys: Dynamic testing on targets of CASP-ROLL
12. Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
13. Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids
14. Extended GT-STAF information indices based on Markov approximation models
15. Global stability of protein folding from an empirical free energy function
16. Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug
17. Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
18. Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support
19. Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors
20. QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study
21. Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
22. Nucleotide's bilinear indices: Novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Prediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
23. Atom- and Bond-Based 2D TOMOCOMD-CARDD Approach and Ligand-Based Virtual Screening for the Drug Discovery of New Tyrosinase Inhibitors
24. Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
25. New Antitrichomonal Drug-like Chemicals Selected by Bond (Edge)-Based TOMOCOMD-CARDD Descriptors
26. A novel approach to predict aquatic toxicity from molecular structure
27. Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
28. Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-stochastic Linear Indices
29. Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
30. Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
31. TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
32. Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
33. Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
34. New ligand-based approach for the discovery of antitrypanosomal compounds
35. Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds
36. New tyrosinase inhibitors selected by atomic linear indices-based classification models
37. A novel non-stochastic quadratic fingerprints-based approach for the ‘in silico’ discovery of new antitrypanosomal compounds
38. A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results
39. Linear indices of the ‘macromolecular graph’s nucleotides adjacency matrix’ as a promising approach for bioinformatics studies. Part 1: Prediction of paromomycin’s affinity constant with HIV-1 Ψ-RNA packaging region
40. Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity
41. Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor
42. Quadratic indices of the ‘molecular pseudograph's atom adjacency matrix’ and their stochastic forms: a novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds
43. Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
44. Non-stochastic and stochastic linear indices of the ‘molecular pseudograph’s atom adjacency matrix’: application to ‘in silico’ studies for the rational discovery of new antimalarial compounds
45. Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications
46. 3D-Chiral quadratic indices of the ‘molecular pseudograph’s atom adjacency matrix’ and their application to central chirality codification: classification of ACE inhibitors and prediction of σ-receptor antagonist activities
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