Advancing Cheminformatics—A Theme Issue in Honor of Professor Jürgen Bajorath

por Vogt, Martin
Publicado 2022

Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance

por Vogt, Martin, Bajorath, Jürgen
Publicado 2013

ccbmlib – a Python package for modeling Tanimoto similarity value distributions

por Vogt, Martin, Bajorath, Jürgen
Publicado 2020

Set-Theoretic Formalism for Treating Ligand-Target Datasets

por Maggiora, Gerald, Vogt, Martin
Publicado 2021

Automatic Identification of Analogue Series from Large Compound Data Sets: Methods and Applications

por Naveja, José J., Vogt, Martin
Publicado 2021

Extracting Compound Profiling Matrices from Screening Data

por Vogt, Martin, Jasial, Swarit, Bajorath, Jürgen
Publicado 2018

Computationally derived compound profiling matrices

por Vogt, Martin, Jasial, Swarit, Bajorath, Jürgen
Publicado 2018

Activity landscape image analysis using convolutional neural networks

por Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen
Publicado 2020

Computational Method for Quantitative Comparison of Activity Landscapes on the Basis of Image Data

por Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen
Publicado 2020

Quantitative Comparison of Three-Dimensional Activity Landscapes of Compound Data Sets Based upon Topological Features

por Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen
Publicado 2020

From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) Method

por Yonchev, Dimitar, Vogt, Martin, Bajorath, Jürgen
Publicado 2020

Prediction of activity cliffs on the basis of images using convolutional neural networks

por Iqbal, Javed, Vogt, Martin, Bajorath, Jürgen
Publicado 2021

Influence of Varying Training Set Composition and Size on Support Vector Machine-Based Prediction of Active Compounds

por Rodríguez-Pérez, Raquel, Vogt, Martin, Bajorath, Jürgen
Publicado 2017

Support Vector Machine Classification and Regression Prioritize Different Structural Features for Binary Compound Activity and Potency Value Prediction

por Rodríguez-Pérez, Raquel, Vogt, Martin, Bajorath, Jürgen
Publicado 2017

AnalogExplorer2 – Stereochemistry sensitive graphical analysis of large analog series

por Hu, Ye, Zhang, Bijun, Vogt, Martin, Bajorath, Jürgen
Publicado 2015

Activity-relevant similarity values for fingerprints and implications for similarity searching

por Jasial, Swarit, Hu, Ye, Vogt, Martin, Bajorath, Jürgen
Publicado 2016

Prediction of Compound Profiling Matrices Using Machine Learning

por Rodríguez-Pérez, Raquel, Miyao, Tomoyuki, Jasial, Swarit, Vogt, Martin, Bajorath, Jürgen
Publicado 2018

Computational Assessment of Chemical Saturation of Analogue Series under Varying Conditions

por Yonchev, Dimitar, Vogt, Martin, Stumpfe, Dagmar, Kunimoto, Ryo, Miyao, Tomoyuki, Bajorath, Jürgen
Publicado 2018

Systematic Extraction of Analogue Series from Large Compound Collections Using a New Computational Compound–Core Relationship Method

por Naveja, J. Jesús, Vogt, Martin, Stumpfe, Dagmar, Medina-Franco, José L., Bajorath, Jürgen
Publicado 2019

Predicting Isoform-Selective Carbonic Anhydrase Inhibitors via Machine Learning and Rationalizing Structural Features Important for Selectivity

por Galati, Salvatore, Yonchev, Dimitar, Rodríguez-Pérez, Raquel, Vogt, Martin, Tuccinardi, Tiziano, Bajorath, Jürgen
Publicado 2021