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Journal of Chemical Information and Modeling, 2023
In the hit identification stage of drug discovery, a diverse chemical space needs to be explored to identify initial hits. Contrary to empirical scoring functions, absolute protein-ligand binding free-energy perturbation (ABFEP) provides a theoretically ...
Wei Chen +10 more
semanticscholar +1 more source
In the hit identification stage of drug discovery, a diverse chemical space needs to be explored to identify initial hits. Contrary to empirical scoring functions, absolute protein-ligand binding free-energy perturbation (ABFEP) provides a theoretically ...
Wei Chen +10 more
semanticscholar +1 more source
Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening.
Journal of Chemical Theory and Computation, 2023Molecular docking, a structure-based virtual screening method, is a reliable tool to enrich potential bioactive molecules from molecular databases. With the rapid expansion of compound library sizes, the speed of existing molecular docking programs ...
Yuejiang Yu +5 more
semanticscholar +1 more source
Journal of Medicinal Chemistry, 2022
The past few years have witnessed enormous progress toward applying machine learning approaches to the development of protein-ligand scoring functions. However, the robust performance and wide applicability of scoring functions remain a big challenge for
Chao Shen +8 more
semanticscholar +1 more source
The past few years have witnessed enormous progress toward applying machine learning approaches to the development of protein-ligand scoring functions. However, the robust performance and wide applicability of scoring functions remain a big challenge for
Chao Shen +8 more
semanticscholar +1 more source
A framework for virtual screening [PDF]
Proceedings of the 31st Annual ACM Symposium on Applied Computing, 2016 Recent advances in Bioinformatics and in Computer simulation and modelling have positively impacted the drug discovery process by turning viable the rational drug design (RDD). One of the major challenges in RDD is the understanding about protein-ligand interaction simulated at the atomic level by molecular docking algorithms. Virtual screening (VS) is
Lande Silva +5 more
openaire +1 more source
Pharmacological Reviews, 2021
G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human genome and are important therapeutic targets. During the last decade, the number of atomic-resolution structures of GPCRs has increased rapidly, providing
F. Ballante +4 more
semanticscholar +1 more source
G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human genome and are important therapeutic targets. During the last decade, the number of atomic-resolution structures of GPCRs has increased rapidly, providing
F. Ballante +4 more
semanticscholar +1 more source
2023
Computational methods in modern drug discovery have become ubiquitous, with methods that cover most of the discovery stages: from hit finding and lead identification to lead optimization. The overall aim of these computational methods is to obtain a more efficient discovery process, by reducing the number of "wet" experiments required to produce ...
openaire +2 more sources
Computational methods in modern drug discovery have become ubiquitous, with methods that cover most of the discovery stages: from hit finding and lead identification to lead optimization. The overall aim of these computational methods is to obtain a more efficient discovery process, by reducing the number of "wet" experiments required to produce ...
openaire +2 more sources
Virtual screening of the estrogen receptor
Expert Opinion on Drug Discovery, 2008For > 30 years, the estrogen receptor (ER) has been the most important biomarker in breast cancer, principally because of its role in indicating the potential of patients to benefit from endocrine therapy. The search for modulators of ER (selective estrogen receptor modulators) through the use of computational methods such as virtual screening (VS) has
Andrew J. S. Knox +3 more
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ChemInform Abstract: Virtual Screening—An Overview
ChemInform, 1998AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Matthew T. Stahl +2 more
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Statistical Tools for Virtual Screening [PDF]
Journal of Medicinal Chemistry, 2005 In large-scale virtual screening (VS) campaigns, data are often computed for millions of compounds to identify leads, but there remains the task of prioritizing VS "hits" for experimental assays and the dilemma of assessing true/false positives. We present two statistical methods for mining large databases: (1) a general scoring metric based on the VS ...
Charles L. Lerman +2 more
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The Future of Virtual Compound Screening
Chemical Biology & Drug Design, 2012We 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.
Kathrin Heikamp, Jürgen Bajorath
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