Lista de obras - Dragos Horvath - Dominio Público Uruguay

A Chemographic Audit of anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

artículo científico publicado en 2020

Autoignition temperature: comprehensive data analysis and predictive models

artículo científico publicado en 2020

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

artículo científico publicado en 2016

Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.

artículo científico publicado en 2016

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

artículo científico publicado en 2014

Chemography: Searching for Hidden Treasures

scientific article published on 17 December 2020

Computational chemogenomics: is it more than inductive transfer?

artículo científico publicado en 2014

Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

scientific article published on 14 October 2019

CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy

scientific article published on 05 April 2019

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

artículo científico publicado en 2019

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

artículo científico publicado en 2014

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions

artículo científico publicado en 2014

From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

artículo científico publicado en 2017

Generative Topographic Mapping Approach to Chemical Space Analysis

Generative Topographic Mapping of Conformational Space

artículo científico publicado en 2017

Generative Topographic Mapping of the Docking Conformational Space

scientific article published on 18 June 2019

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

artículo científico publicado en 2016

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

artículo científico publicado en 2022

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

artículo científico publicado en 2018

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

artículo científico publicado en 2015

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

artículo científico publicado en 2015

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds

artículo científico publicado en 2017

Modelling of ready biodegradability based on combined public and industrial data sources

artículo científico publicado en 2019

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

artículo científico publicado en 2017

Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles

artículo científico publicado en 2003

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

artículo científico publicado en 2016

Prediction of drug induced liver injury using molecular and biological descriptors

artículo científico publicado en 2015

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

artículo científico publicado en 2015

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

artículo científico publicado en 2016

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps

artículo científico publicado en 2017

QSAR modeling and chemical space analysis of antimalarial compounds

artículo científico publicado en 2017

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

artículo científico publicado en 2016

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

artículo científico publicado en 2018

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

artículo científico publicado en 2015

Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches

article

Stargate GTM: Bridging Descriptor and Activity Spaces

artículo científico publicado en 2015

SynthI: A New Open-Source Tool for Synthon-Based Library Design

artículo científico publicado en 2021

Transductive Ridge Regression in Structure-Activity Modeling

artículo científico publicado en 2017

Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

artículo científico publicado en 2020

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

artículo científico publicado en 2018

Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents

artículo científico publicado en 2017

Lista de obras de Dragos Horvath

A Chemographic Audit of anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL)

Autoignition temperature: comprehensive data analysis and predictive models

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

Chemography: Searching for Hidden Treasures

Computational chemogenomics: is it more than inductive transfer?

Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions

From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

Generative Topographic Mapping Approach to Chemical Space Analysis

Generative Topographic Mapping of Conformational Space

Generative Topographic Mapping of the Docking Conformational Space

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds

Modelling of ready biodegradability based on combined public and industrial data sources

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces-a novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Prediction of drug induced liver injury using molecular and biological descriptors

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps

QSAR modeling and chemical space analysis of antimalarial compounds

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches

Stargate GTM: Bridging Descriptor and Activity Spaces

SynthI: A New Open-Source Tool for Synthon-Based Library Design

Transductive Ridge Regression in Structure-Activity Modeling

Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents