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86 ta ish

Ish: Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors

  1. Chemometric methods in molecular design

    Yvonne C. Martin

    Maqola19963 iqtibos
    ABI

  2. A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results

    Alfredo Meneses‐Marcel, Yovani Marrero‐Ponce, Yanetsy Machado-Tugores +8

    Maqola20053 iqtibos
    ABI

  3. A Novel Approach for the Virtual Screening and Rational Design of Anticancer Compounds

    Ernesto Estrada, Eugenio Uriarte, Alina Montero +3

    Maqola20003 iqtibos
    ABI

  4. Prediction of properties of chiral compounds by molecular topology

    Jesus Vicente de Julián‐Ortiz, C. de Gregorio Alapont, Inmaculada Rı́os-Santamarina +2

    Maqola19983 iqtibos
    ABI

  5. Correlation of enthalphy of octanes with orthogonal connectivity indices

    Milan Randić

    Maqola19913 iqtibos
    ABI

  6. 3D-MEDNEs:  An Alternative “In Silico” Technique for Chemical Research in Toxicology. 1. Prediction of Chemically Induced Agranulocytosis

    Humberto González‐Díaz, Yovani Marrero‐Ponce, Ivan Hernández +10

    Maqola20033 iqtibos
    ABI

  7. Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity

    Yovani Marrero‐Ponce, Ricardo Medina, Francisco Torrens +3

    Maqola20053 iqtibos
    ABI

  8. Hierarchical orthogonalization of descriptors

    Douglas J. Klein, Milan Randi, Darko Babi +3

    Maqola19973 iqtibos
    ABI

  9. Tomocomd-Cardd, a novel approach for computer-aided ? rational? drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

    Yovani Marrero‐Ponce, Juan A. Castillo‐Garit, Ervelio Olazábal +9

    Maqola20043 iqtibos
    ABI

  10. The Structure-Property Models Can Be Improved Using the Orthogonalized Descriptors

    Bono Lučić, Sonja Nikolić, Nenad Trinajstić +1

    Maqola19953 iqtibos
    ABI

  11. 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

    Yovani Marrero‐Ponce, Humberto González‐Díaz, Vicente Romero Zaldívar +2

    Maqola20043 iqtibos
    ABI

  12. A new model for calculating atomic charges in molecules

    Johann Gasteiger, Mario Marsili

    Maqola19783 iqtibos
    ABI

  13. 3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification

    Yovani Marrero‐Ponce, Juan A. Castillo‐Garit

    Maqola20053 iqtibos
    ABI

  14. Non-stochastic and stochastic linear indices of the molecular pseudograph’s atom-adjacency matrix: a novel approach for computational in silico screening and “rational” selection of new lead antibacterial agents

    Yovani Marrero‐Ponce, Ricardo Medina Marrero, Francisco Torrens +5

    Maqola20053 iqtibos
    ABI

  15. 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

    Yovani Marrero‐Ponce, Alma Huesca‐Guillén, Froylán Ibarra‐Velarde

    Maqola20053 iqtibos
    ABI

  16. Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds

    Yovani Marrero‐Ponce, Juan A. Castillo‐Garit, Francisco Torrens +2

    Maqola20043 iqtibos
    ABI

  17. Total and Local Quadratic Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”. Application to Prediction of Caco-2 Permeability of Drugs

    Yovani Marrero‐Ponce, Miguel Ángel Cabrera‐Pérez, Vicente Romero Zaldívar +2

    Maqola20033 iqtibos
    ABI

  18. Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability

    Yovani Marrero‐Ponce, Ricardo Medina Marrero, Eduardo A. Castro +4

    Sharh maqola20043 iqtibos
    ABI

  19. Applied Multivariate Statistical Analysis.

    Andrea Johnson, Dean W. Wichern

    Maqola19883 iqtibos
    ABI

  20. Chemoinformatics and Drug Discovery

    Jun Xu, A. T. Hagler

    Maqola20023 iqtibos
    ABI

  21. Nucleic Acid Quadratic Indices of the “Macromolecular Graph’s Nucleotides Adjacency Matrix”. Modeling of Footprints after the Interaction of Paromomycin with the HIV-1 Ψ-RNA Packaging Region

    Yovani Marrero‐Ponce, Delvin Nodarse, Humberto González‐Díaz +4

    Maqola20043 iqtibos
    ABI

  22. In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds with the Use of TOPS-MODE and 2D/3D Connectivity Indices. 1. Pyrimidyl Derivatives

    Ernesto Estrada, Santiago Vilar, Eugenio Uriarte +1

    Maqola20023 iqtibos
    ABI

  23. Recent Advances on the Role of Topological Indices in Drug Discovery Research

    Ernesto Estrada, Eugenio Uriarte

    Sharh maqola20013 iqtibos
    ABI

  24. Chemometric Methods in Molecular Design

    Kitob19953 iqtibos
    ABI

  25. J. Mol. Struct. (Theochem)

    Ranbir Singh, Bimalendu Deb

    Maqola19963 iqtibos
    ABI