Jurgen Bajorath
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Explore the profile of Jurgen Bajorath including associated specialties, affiliations and a list of published articles.
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580
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7023
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Recent Articles
1.
Srinivasan S, Bajorath J
STAR Protoc
. 2025 Jan;
6(1):103584.
PMID: 39854202
Here, we present a protocol to generate dual-target compounds (DT-CPDs) interacting with two distinct target proteins using a transformer-based chemical language model. We describe steps for installing software, preparing data,...
2.
Lamens A, Bajorath J
J Chem Inf Model
. 2025 Jan;
65(3):1357-1366.
PMID: 39823313
Explaining the predictions of machine learning models is of critical importance for integrating predictive modeling in drug discovery projects. We have generated a test system for predicting isoform selectivity of...
3.
Yoshimori A, Bajorath J
J Cheminform
. 2025 Jan;
17(1):5.
PMID: 39815340
Analogue series (AS) are generated during compound optimization in medicinal chemistry and are the major source of structure-activity relationship (SAR) information. Pairs of active AS consisting of compounds with corresponding...
4.
Xerxa E, Vogt M, Bajorath J
J Chem Inf Model
. 2024 Dec;
64(24):9341-9349.
PMID: 39656869
While data curation principles and practices are a major topic in data science, they are often not explicitly considered in machine learning (ML) applications in chemistry. We have been interested...
5.
Chen H, Bajorath J
J Chem Inf Model
. 2024 Nov;
64(23):8784-8795.
PMID: 39546801
In medicinal chemistry, compound optimization relies on the generation of analogue series (AS) for exploring structure-activity relationships (SARs). Potency progression is a critical criterion for advancing AS. During optimization, a...
6.
Roth J, Bajorath J
STAR Protoc
. 2024 Nov;
5(4):103450.
PMID: 39541215
The Shapley value formalism from cooperative game theory was adapted to explain predictions of machine learning models. Here, we present a protocol to calculate and compare exact Shapley values for...
7.
Bajorath J
J Cheminform
. 2024 Nov;
16(1):124.
PMID: 39501323
Over the past ~ 25 years, chemoinformatics has evolved as a scientific discipline, with a strong foundation in pharmaceutical research and scientific roots that can be traced back to the...
8.
Vossen S, Xerxa E, Bajorath J
J Med Chem
. 2024 Sep;
67(19):17919-17928.
PMID: 39320975
In drug discovery, human protein kinases (PKs) represent one of the major target classes due to their central role in cellular signaling, implication in various diseases as a consequence of...
9.
Miljkovic F, Bajorath J
Mol Pharm
. 2024 Sep;
21(10):4849-4859.
PMID: 39240193
Given their central role in signal transduction, protein kinases (PKs) were first implicated in cancer development, caused by aberrant intracellular signaling events. Since then, PKs have become major targets in...
10.
Chen H, Yoshimori A, Bajorath J
RSC Med Chem
. 2024 Jul;
15(7):2527-2537.
PMID: 39026633
Generating potent compounds for evolving analogue series (AS) is a key challenge in medicinal chemistry. The versatility of chemical language models (CLMs) makes it possible to formulate this challenge as...