E-Dissertationen: Search
Now showing items 1-5 of 5
In Silico Facets of Biochemical Research: Accounts from Protein Folding and Protein-Ligand Interaction Studies
(2020-09-04)
Exponential advancements in computer technology over the last five decades have ubiquitously benefited science and humanity as a whole. Consequent beneficiaries of this surge of computational power include all subfields ......
Virtual compound screening and SAR analysis: method development and practical applications in the design of new serine and cysteine protease inhibitors
(2010-11-05)
Virtual screening is an important tool in drug discovery that uses different computational methods to screen chemical databases for the identification of possible drug candidates. Most virtual screening methodologies are ...
Computational Methods for the Integration of Biological Activity and Chemical Space
(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 ...
Emerging Chemical Patterns for Virtual Screening and Knowledge Discovery
(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
(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 ...