E-Dissertationen: Auflistung E-Dissertationen nach Autor "Bajorath, Jürgen"
Anzeige der Dokumente 1-20 von 25
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Analysis of Biological Screening Data and Molecular Selectivity Profiles Using Fingerprints and Mapping Algorithms
Vogt, Ingo (2008)<p>The identification of promising drug candidates is a major milestone in the early stages of drug discovery and design. Among the properties that have to be optimized before a drug candidate is admitted to clinical ... -
Analysis of Multitarget Activities and Assay Interference Characteristics of Pharmaceutically Relevant Compounds
Jasial, Swarit (2019-05-29)The availability of large amounts of data in public repositories provide a useful source of knowledge in the field of drug discovery. Given the increasing sizes of compound databases and volumes of activity data, computational ... -
Analysis of Random Fragment Profiles for the Detection of Structure-Activity Relationships
Batista, José (2008)Substructure- or fragment-type descriptors are effective and widely used tools for chemical similarity searching and other applications in chemoinformatics and computer-aided drug discovery. Therefore, a large number of ... -
Application and Development of Computational Methods for Ligand-Based Virtual Screening
Heikamp, Kathrin (2014-05-20)The detection of novel active compounds that are able to modulate the biological function of a target is the primary goal of drug discovery. Different screening methods are available to identify hit compounds having the ... -
Chemoinformatics-Driven Approaches for Kinase Drug Discovery
Miljković, Filip (2020-01-07)Given their importance for the majority of cell physiology processes, protein kinases are among the most extensively studied protein targets in drug discovery. Inappropriate regulation of their basal levels results in ... -
Computational Analysis of Assay Interference and Compound Promiscuity in Medicinal Chemistry
Gilberg, Erik (2019-06-21)Compound promiscuity offers both opportunities and perils for medicinal chemistry and drug discovery. On the one hand, it is well-established that compounds elicit their therapeutic potential by engaging with multiple ... -
Computational Analysis of Structure-Activity Relationships: From Prediction to Visualization Methods
Wassermann, Anne Mai (2012-07-18)Understanding how structural modifications affect the biological activity of small molecules is one of the central themes in medicinal chemistry. By no means is structure-activity relationship (SAR) analysis a priori ... -
Computational Methods for Structure-Activity Relationship Analysis and Activity Prediction
Gupta-Ostermann, Disha (2015-11-05)Structure-activity relationship (SAR) analysis of small bioactive compounds is a key task in medicinal chemistry. Traditionally, SARs were established on a case-by-case basis. However, with the arrival of high-throughput ... -
Computational Methods for the Integration of Biological Activity and Chemical Space
Lounkine, Eugen (2009-12-14)One general aim of medicinal chemistry is the understanding of structure-activity relationships of ligands that bind to biological targets. Advances in combinatorial chemistry and biological screening technologies allow ... -
Computational Methods Generating High-Resolution Views of Complex Structure-Activity Relationships
Dimova, Dilyana (2014-05-12)The analysis of structure-activity relationships (SARs) of small bioactive compounds is a central task in medicinal chemistry and pharmaceutical research. The study of SARs is in principle not limited to computational ... -
Development and Interpretation of Machine Learning Models for Drug Discovery
Balfer, Jenny (2015-11-19)In drug discovery, domain experts from different fields such as medicinal chemistry, biology, and computer science often collaborate to develop novel pharmaceutical agents. Computational models developed in this process ... -
Development of Computational Methods for Rationalizing Chemical Lead Optimization and Compound Design
Yonchev, Dimitar (2021-09-22)Chemical lead optimization (LO) plays an important role in pharmaceutical drug discovery. It represents a highly complex multi-objective process, in which the ultimate goal is to identify a suitable candidate molecule that ... -
Emerging Chemical Patterns for Virtual Screening and Knowledge Discovery
Auer, Jens Horst (2009-02-03)The adaptation and evaluation of contemporary data mining methods to chemical and biological problems is one of major areas of research in chemoinformatics. Currently, large databases containing millions of small organic ... -
Evolution of the Activity Cliff Concept and Practical Implications for Compound Design
Hu, Huabin (2021-07-22)Entering the “big data” era, a number of different research areas have witnessed an enormous increase in data at an exponential rate. For drug discovery, various publicly available protein structure and compound bioactivity ... -
From Quantification of Activity Landscape Topographies to Activity Cliff Analysis: Image Analysis from a Chemical Informatics Perspective
Iqbal, Javed (2022-10-04)Machine learning or multivariate statistical modeling is frequently applied in the chemical informatics domain to analyze the relationships between molecular structures and their target activities/properties. Structure-activity ... -
INTERSNP: Genomweite Interaktionsanalyse mit a-priori Information
Herold, Christine Ellen (2011-09-12)Das Ziel der Genetischen Epidemiologie ist DNA Sequenzvarianten im menschlichen Genom zu finden, die an der Entstehung von Krankheiten beteiligt sind. Genomweite Assoziationsstudien haben zur Identifikation von hunderten ... -
Machine Learning Methodologies for Interpretable Compound Activity Predictions
Rodríguez Pérez, Raquel (2020-02-26)Machine learning (ML) models have gained attention for mining the pharmaceutical data that are currently generated at unprecedented rates and potentially accelerate the discovery of new drugs. The advent of deep learning ... -
Methods for Computer-Aided Chemical Biology: Exploration of Compound Selectivity
Stumpfe, Dagmar Birgit Karin (2009-07-03)Computational drug design and discovery methods have traditionally put much emphasis on the identification of novel active compounds and the optimization of their potency. For chemical genetics and genomics applications, ... -
Methods for the Analysis of Matched Molecular Pairs and Chemical Space Representations
de la Vega de León, Antonio (2016-10-28)Compound optimization is a complex process where different properties are optimized to increase the biological activity and therapeutic effects of a molecule. Frequently, the structure of molecules is modified in order to ... -
Molecular Complexity Effects and Fingerprint-Based Similarity Search Strategies
Wang, Yuan (2009-11-13)Molecular fingerprints are bit string representations of molecular structure and properties. They are among the most popular descriptors and tools in molecular similarity searching because of their conceptual simplicity ...