List of works - Thierry Kogej

Design of organic molecules with large two-photon absorption cross sections.

scientific article published in September 1998

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

scientific article published on 28 December 2017

ChemGPS-NP(Web): chemical space navigation online

scientific article

Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data

scientific article

Designing novel building blocks is an overlooked strategy to improve compound quality

scientific article published on October 2, 2014

Comparison of molecular fingerprint methods on the basis of biological profile data

scientific article

Big pharma screening collections: more of the same or unique libraries? The AstraZeneca-Bayer Pharma AG case

scientific article

Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds

scientific article published in December 2009

Multifingerprint based similarity searches for targeted class compound selection

scientific article published in May 2006

Investigating Pharmacological Similarity by Charting Chemical Space

scientific article published on 20 October 2015

Secondary metabolites from cetrarioid lichens: Chemotaxonomy, biological activities and pharmaceutical potential

scientific article published on 2 March 2016

Scaffold hopping by fragment replacement

scientific article published on 11 July 2013

SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data

scientific article

Automated recycling of chemistry for virtual screening and library design

scientific article

Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation

scientific article published on 24 December 2014

ProSAR: a new methodology for combinatorial library design

scientific article

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

scientific article

Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain

scientific article published on 05 November 2019

Database Mining for pKa Prediction

scientific article published on 01 December 2005

Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors

scientific article published on 22 February 2019

Cheminformatics in Drug Discovery, an Industrial Perspective

scientific article published on 18 May 2018

Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

scientific article

Expanding the chemical space using a chemical reaction knowledge graph

scientific article published in 2024

From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

scientific article published in 2025

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

scientific article published on 05 November 2019

Multifingerprint Based Similarity Searches for Targeted Class Compound Selection

AI-assisted synthesis prediction

scientific article published on 01 December 2019

Precedent Finder: Locating Pareto-Optimal Reactions

scientific article published on 10 September 2025

LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design

scientific article published on 30 August 2021

Collaborative virtual screening to elaborate an imidazo[1,2- a ]pyridine hit series for visceral leishmaniasis

scientific article published in 2021

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

scientific article published on 26 October 2021

On the use of real-world datasets for reaction yield prediction

scientific article published in 2023

Compound Properties and their Influence on Drug Quality

scientific article published in 2015

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

scientific article published on 27 September 2019

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

scientific article published on 26 October 2021

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

scientific article published on 26 April 2021

List of works by Thierry Kogej

Design of organic molecules with large two-photon absorption cross sections.

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

ChemGPS-NP(Web): chemical space navigation online

Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data

Designing novel building blocks is an overlooked strategy to improve compound quality

Comparison of molecular fingerprint methods on the basis of biological profile data

Big pharma screening collections: more of the same or unique libraries? The AstraZeneca-Bayer Pharma AG case

Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds

Multifingerprint based similarity searches for targeted class compound selection

Investigating Pharmacological Similarity by Charting Chemical Space

Secondary metabolites from cetrarioid lichens: Chemotaxonomy, biological activities and pharmaceutical potential

Scaffold hopping by fragment replacement

SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data

Automated recycling of chemistry for virtual screening and library design

Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation

ProSAR: a new methodology for combinatorial library design

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain

Database Mining for pKa Prediction

Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors

Cheminformatics in Drug Discovery, an Industrial Perspective

Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

Expanding the chemical space using a chemical reaction knowledge graph

From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

Multifingerprint Based Similarity Searches for Targeted Class Compound Selection

AI-assisted synthesis prediction

Precedent Finder: Locating Pareto-Optimal Reactions

LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design

Collaborative virtual screening to elaborate an imidazo[1,2- a ]pyridine hit series for visceral leishmaniasis

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

On the use of real-world datasets for reaction yield prediction

Compound Properties and their Influence on Drug Quality

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Prediction of the chemical context for Buchwald-Hartwig coupling reactions

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design