Journal ArticleDOI
The future of virtual compound screening.
Kathrin Heikamp,Jürgen Bajorath +1 more
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TLDR
A future perspective of the virtual screening field is provided and a number of challenges that virtual screening will likely face when compound data will further grow at or beyond current rates and when much more target information will become available are highlighted.Abstract:
We provide a future perspective of the virtual screening field. A number of challenges will be highlighted that virtual screening will likely face when compound data will further grow at or beyond current rates and when much more target information will become available. These challenges go beyond computational efficiency issues (that will of course also play a critical role). For example, for structure-based approaches, the accuracy of scoring functions and energy calculations will need to be improved. For ligand-based approaches, the compound class-dependence of similarity methods needs to be further explored and relationships between molecular similarity and activity similarity need to be established. We also comment on the current and future value of virtual screening. Opportunities for further development in a postgenome era are also discussed. It is hoped that some of the views and hypotheses we articulate might stimulate further discussion about the virtual screening field going forward.read more
Citations
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Journal ArticleDOI
Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
Victor T. Sabe,Thandokuhle Ntombela,Lindiwe A. Jhamba,Glenn E. M. Maguire,Thavendran Govender,Tricia Naicker,Hendrik G. Kruger +6 more
TL;DR: In this paper, the authors evaluated more than 600 publications through systematic searching and refining, using the terms, virtual screening; software methods; computational studies and publication year, in order to obtain data concerning particular aspects of CADD.
Journal ArticleDOI
Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology.
Bruno O. Villoutreix,Mélaine A. Kuenemann,Jean-Luc Poyet,Heriberto Bruzzoni-Giovanelli,Céline M. Labbé,Céline M. Labbé,David Lagorce,David Lagorce,Olivier Sperandio,Olivier Sperandio,Maria A. Miteva,Maria A. Miteva +11 more
TL;DR: The field of proteinprotein interaction research is introduced, key challenges are discussed, and key challenges and comment recently reported in silico packages, protocols and databases dedicated to PPIs are discussed.
Book ChapterDOI
Structure-Based Virtual Screening
Qingliang Li,Salim Shah +1 more
TL;DR: The basic process of conducting a structure-based virtual screening (SBVS) is illustrated with examples using freely accessible tools and resources.
Journal ArticleDOI
The future of crystallography in drug discovery
TL;DR: This review describes how the validity, accuracy and precision of a protein or nucleic acid structure determined by X-ray crystallography can be evaluated from three different perspectives: i) the nature of the diffraction experiment; ii) the interpretation of an electron density map; and iii) the interpreted model in terms of function and mechanism.
Journal ArticleDOI
The impact of in silico screening in the discovery of novel and safer drug candidates.
TL;DR: The current review will focus on the computer-aided prediction of the numerous properties that need to be controlled during the discovery of a preliminary hit and its promotion to a viable clinical candidate.
References
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Journal ArticleDOI
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Journal ArticleDOI
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