List of works - Alexandre Varnek

AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis

scholarly article by Pavel Sidorov et al published 11 May 2018 in Molecular Informatics

Application of the mol2vec Technology to Large-size Data Visualization and Analysis

scientific article published on 24 February 2020

Assessment of tautomer distribution using the condensed reaction graph approach.

scientific article published on 29 January 2018

Autoignition temperature: comprehensive data analysis and predictive models

scientific article published on 10 July 2020

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

scientific article published on 23 November 2018

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

scientific article published on 29 November 2021

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

scientific article published on 28 May 2019

Chemography: Searching for Hidden Treasures

scientific article published on 17 December 2020

Computational screening methodology identifies effective solvents for CO2 capture

scientific article published in 2022

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

scientific article published on 12 November 2019

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

scientific article published on 17 August 2020

Correction: QSAR without borders

scientific article published on 22 May 2020

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

scientific article published on 05 March 2019

Diversifying chemical libraries with generative topographic mapping

scientific article published on 12 August 2019

HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation

scientific article published in 2022

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

scientific article published in 2022

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

scientific article published on 22 June 2018

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

scientific article published on 20 November 2017

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

scientific article published on 20 December 2019

Molecular Similarity Perception Based on Machine-Learning Models

scientific article published in 2022

Multi-task generative topographic mapping in virtual screening

scientific article published on 09 February 2019

Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling

scientific article published on 29 April 2020

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors**

scientific article published in 2023

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

scientific article published on 22 August 2018

Predictive cartography of metal binders using generative topographic mapping

scientific article

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps

scientific article published on 14 April 2017

Publicly available QSPR models for environmental media persistence

scientific article published on 26 June 2020

QSAR without borders

scientific article published on 01 May 2020

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

scientific article published on 01 July 2019

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

scientific article published in 2021

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

scientific article published on 10 November 2020

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

scientific article published on 31 December 2018

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

scientific article published on 24 July 2018

List of works by Alexandre Varnek

AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis

Application of the mol2vec Technology to Large-size Data Visualization and Analysis

Assessment of tautomer distribution using the condensed reaction graph approach.

Autoignition temperature: comprehensive data analysis and predictive models

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

Chemography: Searching for Hidden Treasures

Computational screening methodology identifies effective solvents for CO2 capture

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

Correction: QSAR without borders

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

Diversifying chemical libraries with generative topographic mapping

HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation

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

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

Molecular Similarity Perception Based on Machine-Learning Models

Multi-task generative topographic mapping in virtual screening

Parallel Generative Topographic Mapping: an Efficient Approach for Big Data Handling

Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors**

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Predictive cartography of metal binders using generative topographic mapping

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps

Publicly available QSPR models for environmental media persistence

QSAR without borders

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

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

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?

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria