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When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends

ChemMedChem, 2022-08, Vol.17 (16), p.e202200278-n/a

Cerón‐Carrasco, José P.

2022

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MCC950 closes the active conformation of NLRP3 to an inactive state

Nature chemical biology, 2019-06, Vol.15 (6), p.560-564

2019

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Solvent polarity scales: determination of new ET(30) values for 84 organic solvents

Journal of physical organic chemistry, 2014-06, Vol.27 (6), p.512-518

2014

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Using Theory To Reinterpret the Kinetics of Monofunctional Platinum Anticancer Drugs: Stacking Matters

Journal of the American Chemical Society, 2018-10, Vol.140 (43), p.14024-14027

2018

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Platinum(IV)-Gold(I) Agents with Promising Anticancer Activity: Selected Studies in 2D and 3D Triple-Negative Breast Cancer Models

Chemistry : a European journal, 2023-10, Vol.29 (59), p.e202302045-e202302045

2023

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Mortality Rates of Patients with Proximal Femoral Fracture in a Worldwide Pandemic: Preliminary Results of the Spanish HIP-COVID Observational Study

Journal of bone and joint surgery. American volume, 2020-07, Vol.102 (13), p.e69

2020

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Intercalation Ability of Novel Monofunctional Platinum Anticancer Drugs: A Key Step in Their Biological Action

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4391-4399

2021

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Using Theory To Extend the Scope of Azobenzene Drugs in Chemotherapy: Novel Combinations for a Specific Delivery

ChemMedChem, 2021-06, Vol.16 (11), p.1764-1774

2021

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Mortality Rates of Patients with Proximal Femoral Fracture in a Worldwide Pandemic: Preliminary Results of the Spanish HIP-COVID Observational Study

Journal of bone and joint surgery. American volume, 2020-07, Vol.102 (13), p.e69

2020

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Spanish media coverage of youth mental health issues during the COVID-19 pandemic

European psychiatry, 2023-03, Vol.66 (S1), p.S23-S24

Carrasco Picazo, J P

2023

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Turn on Fluorescence Sensing of Zn2+ Based on Fused Isoindole-Imidazole Scaffold

Molecules (Basel, Switzerland), 2022-04, Vol.27 (9), p.2859

2022

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Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1

Proceedings of the National Academy of Sciences - PNAS, 2013-01, Vol.110 (4), p.1303-1308

2013

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Characterization of the Exradin W1 scintillator for use in radiotherapy

Medical physics (Lancaster), 2015-01, Vol.42 (1), p.297-304

2015

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DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (12), p.7754-776

2015

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Quantum Effects Explain the Twist Angle in the Helical Structure of DNA

Chemphyschem, 2024-10, Vol.25 (19), p.e202400372-n/a

2024

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Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

Physical chemistry chemical physics : PCCP, 2013-04, Vol.15 (13), p.4548-4553

2013

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BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2805-2817

2019

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Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium‑N‑phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

The journal of physical chemistry. B, 2014-05, Vol.118 (17), p.4605-4614

2014

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Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

Food chemistry, 2018-04, Vol.245, p.324-336

2018

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Alkylphospholipids: An update on molecular mechanisms and clinical relevance

Biochimica et biophysica acta. Biomembranes, 2017-09, Vol.1859 (9), p.1657-1667

2017

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Rapid Conversion of Amyloid-Beta 1-40 Oligomers to Mature Fibrils through a Self-Catalytic Bimolecular Process

International journal of molecular sciences, 2021-06, Vol.22 (12), p.6370

2021

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Statistical analysis of the interaction between wind-waves and currents during early wave generation

Coastal engineering (Amsterdam), 2020-08, Vol.159, p.103672, Article 103672

2020

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A Quinoxaline-Naphthaldehyde Conjugate for Colorimetric Determination of Copper Ion

Molecules (Basel, Switzerland), 2022-05, Vol.27 (9), p.2908

2022

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Insecticide discovery by drug repurposing: new synergistic inhibitors against Periplaneta americana

New journal of chemistry, 2023-08, Vol.47 (37), p.17234-17243

2023

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A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

Future medicinal chemistry, 2018-11, Vol.10 (22), p.2641-2658

2018

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When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends

MCC950 closes the active conformation of NLRP3 to an inactive state

Solvent polarity scales: determination of new ET(30) values for 84 organic solvents

Using Theory To Reinterpret the Kinetics of Monofunctional Platinum Anticancer Drugs: Stacking Matters

Platinum(IV)-Gold(I) Agents with Promising Anticancer Activity: Selected Studies in 2D and 3D Triple-Negative Breast Cancer Models

Mortality Rates of Patients with Proximal Femoral Fracture in a Worldwide Pandemic: Preliminary Results of the Spanish HIP-COVID Observational Study

Intercalation Ability of Novel Monofunctional Platinum Anticancer Drugs: A Key Step in Their Biological Action

Using Theory To Extend the Scope of Azobenzene Drugs in Chemotherapy: Novel Combinations for a Specific Delivery

Mortality Rates of Patients with Proximal Femoral Fracture in a Worldwide Pandemic: Preliminary Results of the Spanish HIP-COVID Observational Study

Spanish media coverage of youth mental health issues during the COVID-19 pandemic

Turn on Fluorescence Sensing of Zn2+ Based on Fused Isoindole-Imidazole Scaffold

Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1

Characterization of the Exradin W1 scintillator for use in radiotherapy

DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence

Quantum Effects Explain the Twist Angle in the Helical Structure of DNA

Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair

BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium‑N‑phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

Alkylphospholipids: An update on molecular mechanisms and clinical relevance

Rapid Conversion of Amyloid-Beta 1-40 Oligomers to Mature Fibrils through a Self-Catalytic Bimolecular Process

Statistical analysis of the interaction between wind-waves and currents during early wave generation

A Quinoxaline-Naphthaldehyde Conjugate for Colorimetric Determination of Copper Ion

Insecticide discovery by drug repurposing: new synergistic inhibitors against Periplaneta americana

A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

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