Computational methods in drug discovery
By Sumudu P. Leelananda, Steffen Lindert. Beilstein Journal of Organic Chemistry, 2016
410 citations recorded by the source corpus.
The process for drug discovery and development is challenging, time consuming and expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut, assisting in the expedition of this long process and potentially reducing the cost of research and development. Today CADD has become an effective and indispensable tool in therapeutic development. The human genome project has made available a substantial amount of sequence data that can be used in various drug discovery projects. Additionally, increasing knowledge of biological structures, as well as increasing computer power have made it possible to use computational methods effectively in various phases of the drug discovery and development pipeline. The importance of in silico tools is greater than ever before and has advanced pharmaceutical research. Here we present an overview of computational methods used in different facets of drug discovery and highlight some of the recent successes. In this review, both structure-based and ligand-based drug discovery methods are discussed. Advances in virtual high-throughput screening, protein structure prediction methods, protein–ligand docking, pharmacophore modeling and QSAR techniques are reviewed.
Subfields: Computational Theory and Mathematics, Molecular Biology, Pharmacology
View Paper: https://www.semanticscholar.org/paper/79500bcdd7e92d4f2d041c67c3ac620e6db86521
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Computational Theory and Mathematics
- Alisson Marques da Silva
- Tiago Alves de Oliveira
- Letícia C. Assis
- Alex Gutterres Taranto
- Eduardo Habib Bechelane Maia
In Molecular Biology
- Alisson Marques da Silva
- Tiago Alves de Oliveira
- Letícia C. Assis
- Alex Gutterres Taranto
- Eduardo Habib Bechelane Maia
Citations in the corpus
- Structure-Based Virtual Screening: From Classical to Artificial Intelligence (2020, background): “The development of a new drug has an average cost between 1 and 2 billion USD and could take 10–17 years (Leelananda and Lindert, 2016), since it has to move through all phases for new drug development, from target discovery to drug registration.”