S. Kayastha

发表

Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps

Jürgen Bajorath, Alexandre Varnek, Dragos Horvath, 2017, J. Chem. Inf. Model..

Structural diversity and potency range distribution of scaffolds from compounds active against current pharmaceutical targets.

J. Bajorath, Dagmar Stumpfe, D. Dimova, 2015, Future medicinal chemistry.

New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

S. Kayastha, 2017 .

ChEMBL20 data sets for multi-property landscape analysis

Jürgen Bajorath, Thomas Schultz, Dilyana Dimova, 2015 .

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

Jürgen Bajorath, Gilles Marcou, Alexandre Varnek, 2016, J. Chem. Inf. Model..

Large-Scale Assessment of Activity Landscape Feature Probabilities of Bioactive Compounds

Jürgen Bajorath, Preeti Iyer, Dilyana Dimova, 2014, J. Chem. Inf. Model..

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

Jürgen Bajorath, Alexandre Varnek, Dragos Horvath, 2017, Journal of Computer-Aided Molecular Design.

Target-based analysis of ionization states of bioactive compounds

Antonio de la Vega de León, J. Bajorath, D. Dimova, 2015 .

Estimation of Thorium in Gas Mantles to Ascertain Regulatory Compliance

S. Kayastha, V. Shukla, K. Nambi, 1997 .

Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization.

J. Bajorath, V. Shanmugasundaram, D. Dimova, 2016, Journal of medicinal chemistry.