Literature DB >> 23495794

What has computer-aided molecular design ever done for drug discovery?

David E Clark1.   

Abstract

This article assesses the contribution of computer-aided molecular design (CAMD) to the field of drug discovery. Several examples of ligand- and structure-based drug design are used to demonstrate the role of CAMD in the discovery of marketed drug compounds. Although CAMD is now an integral part of many drug discovery projects, there are significant challenges still facing its practitioners, particularly the prediction of binding affinity.

Year:  2006        PMID: 23495794     DOI: 10.1517/17460441.1.2.103

Source DB:  PubMed          Journal:  Expert Opin Drug Discov        ISSN: 1746-0441            Impact factor:   6.098


  17 in total

Review 1.  Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.

Authors:  Pierre Tuffery; Philippe Derreumaux
Journal:  J R Soc Interface       Date:  2011-10-12       Impact factor: 4.118

Review 2.  Computer tools in the discovery of HIV-1 integrase inhibitors.

Authors:  Chenzhong Liao; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2010-07       Impact factor: 3.808

Review 3.  Software and resources for computational medicinal chemistry.

Authors:  Chenzhong Liao; Markus Sitzmann; Angelo Pugliese; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2011-06       Impact factor: 3.808

4.  Improving inverse docking target identification with Z-score selection.

Authors:  Stephanie S Kim; Melanie L Aprahamian; Steffen Lindert
Journal:  Chem Biol Drug Des       Date:  2019-01-02       Impact factor: 2.817

5.  Novel Compounds Identified by Structure-Based Prion Disease Drug Discovery Using In Silico Screening Delay the Progression of an Illness in Prion-Infected Mice.

Authors:  Daisuke Ishibashi; Takeshi Ishikawa; Satoshi Mizuta; Hiroya Tange; Takehiro Nakagaki; Tsuyoshi Hamada; Noriyuki Nishida
Journal:  Neurotherapeutics       Date:  2020-10       Impact factor: 7.620

6.  Identification of Novel Cyclin A2 Binding Site and Nanomolar Inhibitors of Cyclin A2-CDK2 Complex.

Authors:  Stephanie S Kim; Michele J Alves; Patrick Gygli; Jose Otero; Steffen Lindert
Journal:  Curr Comput Aided Drug Des       Date:  2021       Impact factor: 1.606

7.  Herb-target interaction network analysis helps to disclose molecular mechanism of traditional Chinese medicine.

Authors:  Hao Liang; Hao Ruan; Qi Ouyang; Luhua Lai
Journal:  Sci Rep       Date:  2016-11-11       Impact factor: 4.379

Review 8.  Computational methods in drug discovery.

Authors:  Sumudu P Leelananda; Steffen Lindert
Journal:  Beilstein J Org Chem       Date:  2016-12-12       Impact factor: 2.883

Review 9.  An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.

Authors:  Arun Bahadur Gurung; Mohammad Ajmal Ali; Joongku Lee; Mohammad Abul Farah; Khalid Mashay Al-Anazi
Journal:  Biomed Res Int       Date:  2021-06-24       Impact factor: 3.411

10.  In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs.

Authors:  Sara Cruz; Sofia E Gomes; Pedro M Borralho; Cecília M P Rodrigues; Susana P Gaudêncio; Florbela Pereira
Journal:  Biomolecules       Date:  2018-07-17
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