KRDS

Kinases are major targets of anti-cancer therapies owing to their importance in
signaling processes that regulate cell growth and proliferation. However, drug
resistance has emerged as a major obstacle to cancer therapy. Resistance to drugs
has various underlying mechanisms, including the acquisition of mutations at drug
binding sites and the resulting reduction in drug binding affinity. Therefore,
the identification of mutations that are relevant to drug resistance may be
useful to overcome this issue. We hypothesized that these mutations can be
identified by combining recent advances in computational methods for protein
structure modeling and ligand docking simulation. Hence, we developed a web-based
tool named the Kinase Resistance Docking System (KRDS) that enables the
assessment of the effects of mutations on kinase-ligand interactions. KRDS
receives a list of mutations in kinases, generates structural models of the
mutants, performs docking simulations, and reports the results to users. The
changes in docking scores and docking conformations can be analyzed to infer the
effects of mutations on drug binding and drug resistance. We expect our tool to
improve our understanding of drug binding mechanisms and facilitate the
development of effective new drugs to overcome resistance related to kinases; it
may be particularly useful for biomedical researchers who are not familiar with
computational environments. Our tool is available at
http://bcbl.kaist.ac.kr/KRDS/ .

KRDS: a web server for evaluating drug resistance mutations in kinases by molecular docking.

KRDS is a tool to estimate effects of mutations on kinase-ligand interactions to evaluate drug resistance mutations using molecular docking. See also <a href="https://bioinformaticshome.com/db/tool/CRDS" target="_blank">CRDS</a>

KRDS

Topic

Detail

Publications

Download and documentation