List of works - Obdulia Rabal

A First-in-Class Small-Molecule that Acts as a Dual Inhibitor of HDAC and PDE5 and that Rescues Hippocampal Synaptic Impairment in Alzheimer's Disease Mice.

scientific article published on 23 August 2016

APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.

scientific article published in May 2009

An integrated one-step system to extract, analyze and annotate all relevant information from image-based cell screening of chemical libraries

scientific article

Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design ⬇️

scientific article published on December 5, 2012

CHEMDNER: The drugs and chemical names extraction challenge

scientific article

Cell-integral-diversity criterion: a proposal for minimizing cluster artifact in cell-based selections

scientific article

Chemical interrogation of FOXO3a nuclear translocation identifies potent and selective inhibitors of phosphoinositide 3-kinases

scientific article published on 18 August 2009

Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking

scientific article

Computational medicinal chemistry in fragment-based drug discovery: what, how and when.

scientific article published on January 2011

Concomitant histone deacetylase and phosphodiesterase 5 inhibition synergistically prevents the disruption in synaptic plasticity and it reverses cognitive impairment in a mouse model of Alzheimer's disease

scientific article

Conformational Selection versus Induced Fit in Kinases: The Case of PI3K‐γ ⬇️

scientific article published on January 16, 2012

Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.

scientific article published on 8 September 2016

Design, Synthesis, and Biological Evaluation of Novel Matrix Metalloproteinase Inhibitors As Potent Antihemorrhagic Agents: From Hit Identification to an Optimized Lead

scientific article published on 25 February 2015

Design, synthesis and activity as acid ceramidase inhibitors of 2-oxooctanoyl and N-oleoylethanolamine analogues

scientific journal article

Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces

scientific article published on 19 July 2018

Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen

article

Discovery and safety profiling of a potent preclinical candidate, (4-[4-[[(3R)-3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]-N-methylbenzamide) (CM-352), for the prevention and treatment of hemorrhage

scientific article published on 25 February 2015

Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy

scientific article published on 19 July 2018

Discovery of in Vivo Chemical Probes for Treating Alzheimer's Disease: Dual Phosphodiesterase 5 (PDE5) and Class I Histone Deacetylase Selective Inhibitors

scientific article published on 21 December 2018

Discovery of mitogen-activated protein kinase-interacting kinase 1 inhibitors by a comprehensive fragment-oriented virtual screening approach.

scientific article

Discovery of novel non-cyclam polynitrogenated CXCR4 coreceptor inhibitors

scientific article

Fragment-hopping-based discovery of a novel chemical series of proto-oncogene PIM-1 kinase inhibitors

scientific article

Hsp70 protects from stroke in atrial fibrillation patients by preventing thrombosis without increased bleeding risk

scientific article published on 14 March 2016

Identification of ETP-46321, a potent and orally bioavailable PI3K α, δ inhibitor.

scientific article

Imidazo[1,2-a]pyrazines as novel PI3K inhibitors

scientific article published on 28 January 2012

Impact of Scaffold Exploration on Novel Dual-Acting Histone Deacetylases and Phosphodiesterase 5 Inhibitors for the Treatment of Alzheimer's Disease

scientific article

In Silico Aptamer Docking Studies: From a Retrospective Validation to a Prospective Case Study-TIM3 Aptamers Binding.

scientific article published on 18 October 2016

Information Retrieval and Text Mining Technologies for Chemistry.

scientific article

Multitarget Approach for the Treatment of Alzheimer's Disease: Inhibition of Phosphodiesterase 9 (PDE9) and Histone Deacetylases (HDACs) Covering Diverse Selectivity Profiles

scientific article published on 04 September 2019

Novel Scaffold FingerPrint (SFP): applications in scaffold hopping and scaffold-based selection of diverse compounds.

scientific article published on 13 January 2015

Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization

scientific article published on 21 July 2018

Phenotypic Screening To Discover Novel Chemical Series as Efficient Antihemorrhagic Agents

scientific article published on 16 April 2018

Rapid identification of ETP-46992, orally bioavailable PI3K inhibitor, selective versus mTOR.

scientific article

Solid-phase synthesis of a combinatorial library of dihydroceramide analogues and its activity in human alveolar epithelial cells

scientific article

Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect.

scientific article

The CHEMDNER corpus of chemicals and drugs and its annotation principles

scientific article

The Markyt visualisation, prediction and benchmark platform for chemical and gene entity recognition at BioCreative/CHEMDNER challenge

scientific article

Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach

scientific article published on 14 February 2020

Two Affinity Sites of the Cannabinoid Subtype 2 Receptor Identified by a Novel Homogeneous Binding Assay.

scientific article published on 29 June 2016

Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space ⬇️

scientific article published on April 19, 2012

List of works by Obdulia Rabal

A First-in-Class Small-Molecule that Acts as a Dual Inhibitor of HDAC and PDE5 and that Rescues Hippocampal Synaptic Impairment in Alzheimer's Disease Mice.

APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.

An integrated one-step system to extract, analyze and annotate all relevant information from image-based cell screening of chemical libraries

Biologically Relevant Chemical Space Navigator: From Patent and Structure–Activity Relationship Analysis to Library Acquisition and Design ⬇️

CHEMDNER: The drugs and chemical names extraction challenge

Cell-integral-diversity criterion: a proposal for minimizing cluster artifact in cell-based selections

Chemical interrogation of FOXO3a nuclear translocation identifies potent and selective inhibitors of phosphoinositide 3-kinases

Comparison of ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4 and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking

Computational medicinal chemistry in fragment-based drug discovery: what, how and when.

Concomitant histone deacetylase and phosphodiesterase 5 inhibition synergistically prevents the disruption in synaptic plasticity and it reverses cognitive impairment in a mouse model of Alzheimer's disease

Conformational Selection versus Induced Fit in Kinases: The Case of PI3K‐γ ⬇️

Design, Synthesis, and Biological Evaluation of First-in-Class Dual Acting Histone Deacetylases (HDACs) and Phosphodiesterase 5 (PDE5) Inhibitors for the Treatment of Alzheimer's Disease.

Design, Synthesis, and Biological Evaluation of Novel Matrix Metalloproteinase Inhibitors As Potent Antihemorrhagic Agents: From Hit Identification to an Optimized Lead

Design, synthesis and activity as acid ceramidase inhibitors of 2-oxooctanoyl and N-oleoylethanolamine analogues

Detailed Exploration around 4-Aminoquinolines Chemical Space to Navigate the Lysine Methyltransferase G9a and DNA Methyltransferase Biological Spaces

Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen

Discovery and safety profiling of a potent preclinical candidate, (4-[4-[[(3R)-3-(hydroxycarbamoyl)-8-azaspiro[4.5]decan-3-yl]sulfonyl]phenoxy]-N-methylbenzamide) (CM-352), for the prevention and treatment of hemorrhage

Discovery of Reversible DNA Methyltransferase and Lysine Methyltransferase G9a Inhibitors with Antitumoral in Vivo Efficacy

Discovery of in Vivo Chemical Probes for Treating Alzheimer's Disease: Dual Phosphodiesterase 5 (PDE5) and Class I Histone Deacetylase Selective Inhibitors

Discovery of mitogen-activated protein kinase-interacting kinase 1 inhibitors by a comprehensive fragment-oriented virtual screening approach.

Discovery of novel non-cyclam polynitrogenated CXCR4 coreceptor inhibitors

Fragment-hopping-based discovery of a novel chemical series of proto-oncogene PIM-1 kinase inhibitors

Hsp70 protects from stroke in atrial fibrillation patients by preventing thrombosis without increased bleeding risk

Identification of ETP-46321, a potent and orally bioavailable PI3K α, δ inhibitor.

Imidazo[1,2-a]pyrazines as novel PI3K inhibitors

Impact of Scaffold Exploration on Novel Dual-Acting Histone Deacetylases and Phosphodiesterase 5 Inhibitors for the Treatment of Alzheimer's Disease

In Silico Aptamer Docking Studies: From a Retrospective Validation to a Prospective Case Study-TIM3 Aptamers Binding.

Information Retrieval and Text Mining Technologies for Chemistry.

Multitarget Approach for the Treatment of Alzheimer's Disease: Inhibition of Phosphodiesterase 9 (PDE9) and Histone Deacetylases (HDACs) Covering Diverse Selectivity Profiles

Novel Scaffold FingerPrint (SFP): applications in scaffold hopping and scaffold-based selection of diverse compounds.

Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization

Phenotypic Screening To Discover Novel Chemical Series as Efficient Antihemorrhagic Agents

Rapid identification of ETP-46992, orally bioavailable PI3K inhibitor, selective versus mTOR.

Solid-phase synthesis of a combinatorial library of dihydroceramide analogues and its activity in human alveolar epithelial cells

Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect.

The CHEMDNER corpus of chemicals and drugs and its annotation principles

The Markyt visualisation, prediction and benchmark platform for chemical and gene entity recognition at BioCreative/CHEMDNER challenge

Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach

Two Affinity Sites of the Cannabinoid Subtype 2 Receptor Identified by a Novel Homogeneous Binding Assay.

Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space ⬇️