Unknown

Dataset Information

0

Computational methods in drug discovery.


ABSTRACT: Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications. Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand fingerprint methods, etc., necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign are discussed. Finally, computational methods for toxicity prediction and optimization for favorable physiologic properties are discussed with successful examples from literature.

SUBMITTER: Sliwoski G 

PROVIDER: S-EPMC3880464 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature

altmetric image

Publications

Computational methods in drug discovery.

Sliwoski Gregory G   Kothiwale Sandeepkumar S   Meiler Jens J   Lowe Edward W EW  

Pharmacological reviews 20131231 1


Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article d  ...[more]

Similar Datasets

| S-EPMC5238551 | biostudies-literature
| S-EPMC3946937 | biostudies-literature
| S-EPMC8346245 | biostudies-literature
| S-EPMC6988305 | biostudies-literature
| S-EPMC8039954 | biostudies-literature
| S-EPMC5039900 | biostudies-literature
| S-EPMC7036869 | biostudies-literature
| S-EPMC4551513 | biostudies-literature
| S-EPMC4901368 | biostudies-literature
| S-EPMC3783289 | biostudies-literature