Biobetters From an Integrated Computational/Experimental Approach
Biobetters are new drugs designed from existing peptide or protein-based therapeutics by improving their properties such as affinity and selectivity for the target epitope, and stability against degradation. Computational methods can play a key role in such design problems—by predicting the changes...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017-01-01
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| Series: | Computational and Structural Biotechnology Journal |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2001037016300952 |
| _version_ | 1818129186652422144 |
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| author | Serdar Kuyucak Veysel Kayser |
| author_facet | Serdar Kuyucak Veysel Kayser |
| author_sort | Serdar Kuyucak |
| collection | DOAJ |
| description | Biobetters are new drugs designed from existing peptide or protein-based therapeutics by improving their properties such as affinity and selectivity for the target epitope, and stability against degradation. Computational methods can play a key role in such design problems—by predicting the changes that are most likely to succeed, they can drastically reduce the number of experiments to be performed. Here we discuss the computational and experimental methods commonly used in drug design problems, focusing on the inverse relationship between the two, namely, the more accurate the computational predictions means the less experimental effort is needed for testing. Examples discussed include efforts to design selective analogs from toxin peptides targeting ion channels for treatment of autoimmune diseases and monoclonal antibodies which are the fastest growing class of therapeutic agents particularly for cancers and autoimmune diseases. Keywords: Rational drug design, Molecular dynamics, Docking, Potential of mean force, Free energy perturbation |
| first_indexed | 2024-12-11T07:45:09Z |
| format | Article |
| id | doaj.art-2cc85ef4c6de42ac9474a63798632bbe |
| institution | Directory Open Access Journal |
| issn | 2001-0370 |
| language | English |
| last_indexed | 2024-12-11T07:45:09Z |
| publishDate | 2017-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational and Structural Biotechnology Journal |
| spelling | doaj.art-2cc85ef4c6de42ac9474a63798632bbe2022-12-22T01:15:28ZengElsevierComputational and Structural Biotechnology Journal2001-03702017-01-0115138145Biobetters From an Integrated Computational/Experimental ApproachSerdar Kuyucak0Veysel Kayser1School of Physics, University of Sydney, NSW 2006, Australia; Corresponding author.Faculty of Pharmacy, University of Sydney, NSW 2006, AustraliaBiobetters are new drugs designed from existing peptide or protein-based therapeutics by improving their properties such as affinity and selectivity for the target epitope, and stability against degradation. Computational methods can play a key role in such design problems—by predicting the changes that are most likely to succeed, they can drastically reduce the number of experiments to be performed. Here we discuss the computational and experimental methods commonly used in drug design problems, focusing on the inverse relationship between the two, namely, the more accurate the computational predictions means the less experimental effort is needed for testing. Examples discussed include efforts to design selective analogs from toxin peptides targeting ion channels for treatment of autoimmune diseases and monoclonal antibodies which are the fastest growing class of therapeutic agents particularly for cancers and autoimmune diseases. Keywords: Rational drug design, Molecular dynamics, Docking, Potential of mean force, Free energy perturbationhttp://www.sciencedirect.com/science/article/pii/S2001037016300952 |
| spellingShingle | Serdar Kuyucak Veysel Kayser Biobetters From an Integrated Computational/Experimental Approach Computational and Structural Biotechnology Journal |
| title | Biobetters From an Integrated Computational/Experimental Approach |
| title_full | Biobetters From an Integrated Computational/Experimental Approach |
| title_fullStr | Biobetters From an Integrated Computational/Experimental Approach |
| title_full_unstemmed | Biobetters From an Integrated Computational/Experimental Approach |
| title_short | Biobetters From an Integrated Computational/Experimental Approach |
| title_sort | biobetters from an integrated computational experimental approach |
| url | http://www.sciencedirect.com/science/article/pii/S2001037016300952 |
| work_keys_str_mv | AT serdarkuyucak biobettersfromanintegratedcomputationalexperimentalapproach AT veyselkayser biobettersfromanintegratedcomputationalexperimentalapproach |