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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

2019

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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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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 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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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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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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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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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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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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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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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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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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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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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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i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors

Theoretical chemistry accounts, 2019-03, Vol.138 (3), p.1-6, Article 35

2019

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Cover Feature: Platinum(IV)–Gold(I) Agents with Promising Anticancer Activity: Selected Studies in 2D and 3D Triple‐Negative Breast Cancer Models (Chem. Eur. J. 59/2023)

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

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

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

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

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

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

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

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

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

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

Characterization of the Exradin W1 scintillator for use in radiotherapy

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

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

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

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

i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors

Cover Feature: Platinum(IV)–Gold(I) Agents with Promising Anticancer Activity: Selected Studies in 2D and 3D Triple‐Negative Breast Cancer Models (Chem. Eur. J. 59/2023)

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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