Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

Conceptual density functional theory: status, prospects, issues

(2020) Paul Geerlings et al.   THEORETICAL CHEMISTRY ACCOUNTS

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

(2020) Norma Flores-Holguín et al.   Marine Drugs

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

(2020) Norma Flores-Holguín et al.   MOLECULES

Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin

(2019) Juan Frau et al.   MOLECULES

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules

(2019) Antoine Daina et al.   NUCLEIC ACIDS RESEARCH

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

(2019) Norma Flores-Holguín et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides

(2019) Norma Flores-Holguín et al.   ACS Omega

A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides

(2019) Norma Flores-Holguín et al.   CHEMICAL PHYSICS LETTERS

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

(2018) Juan Frau et al.   MOLECULES

Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

(2018) Juan Frau et al.   THEORETICAL CHEMISTRY ACCOUNTS

Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin

(2018) Juan Frau et al.   Computational and Theoretical Chemistry

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

(2018) Juan Frau et al.   Marine Drugs

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

Synthesis of complex head-to-side-chain cyclodepsipeptides

(2016) Marta Pelay-Gimeno et al.   Nature Protocols

Cyclic depsipeptides as potential cancer therapeutics

(2015) Jirouta Kitagaki et al.   ANTI-CANCER DRUGS

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

Marine Peptides: Bioactivities and Applications

(2015) Randy Cheung et al.   Marine Drugs

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

Marine-Sourced Anti-Cancer and Cancer Pain Control Agents in Clinical and Late Preclinical Development

(2014) David Newman et al.   Marine Drugs

Marine Sponge Derived Natural Products between 2001 and 2010: Trends and Opportunities for Discovery of Bioactives

(2014) Mohammad Mehbub et al.   Marine Drugs

Cyclodepsipeptides: A Rich Source of Biologically Active Compounds for Drug Research

(2014) Sivatharushan Sivanathan et al.   MOLECULES

“Head-to-Side-Chain” Cyclodepsipeptides of Marine Origin

(2013) Marta Pelay-Gimeno et al.   Marine Drugs

Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The nucleophilicity N index in organic chemistry

(2011) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Cyclodepsipeptides from Marine Sponges: Natural Agents for Drug Research

(2010) Gowri Shankar Bagavananthem Andavan et al.   Marine Drugs

Net Electrophilicity

(2009) Pratim Kumar Chattaraj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Homophymines B–E and A1–E1, a family of bioactive cyclodepsipeptides from the sponge Homophymia sp.

(2009) Angela Zampella et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

(2008) Paula Jaramillo et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

Homophymine A, an Anti-HIV Cyclodepsipeptide from the SpongeHomophymiasp.

(2008) Angela Zampella et al.   JOURNAL OF ORGANIC CHEMISTRY