Ligand-based virtual screening approach using a new scoring function
A Hamza, NN Wei, CG Zhan - Journal of chemical information and …, 2012 - ACS Publications
In this study, we aimed to develop a new ligand-based virtual screening approach using an
effective shape-overlapping procedure and a more robust scoring function (denoted by the …
effective shape-overlapping procedure and a more robust scoring function (denoted by the …
Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance
L Chaput, J Martinez-Sanz, N Saettel… - Journal of …, 2016 - Springer
Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …
Improving docking-based virtual screening ability by integrating multiple energy auxiliary terms from molecular docking scoring
Virtual Screening (VS) based on molecular docking is an efficient method used for retrieving
novel hit compounds in drug discovery. However, the accuracy of the current docking …
novel hit compounds in drug discovery. However, the accuracy of the current docking …
Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods
V Venkatraman, VI Pérez-Nueno… - Journal of chemical …, 2010 - ACS Publications
In recent years, many virtual screening (VS) tools have been developed that employ different
molecular representations and have different speed and accuracy characteristics. In this …
molecular representations and have different speed and accuracy characteristics. In this …
Improvement of virtual screening results by docking data feature analysis
M Arciniega, OF Lange - Journal of chemical information and …, 2014 - ACS Publications
In this study, we propose a novel approach to evaluate virtual screening (VS) experiments
based on the analysis of docking output data. This approach, which we refer to as docking …
based on the analysis of docking output data. This approach, which we refer to as docking …
Benchmarking data sets for the evaluation of virtual ligand screening methods: review and perspectives
Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …
Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
WP Feinstein, M Brylinski - Journal of cheminformatics, 2015 - Springer
Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …
modern research. For example, virtual screening by molecular docking is routinely used in …
Evaluations of molecular docking programs for virtual screening
K Onodera, K Satou, H Hirota - Journal of chemical information …, 2007 - ACS Publications
Structure-based virtual screening is carried out using molecular docking programs. A
number of such docking programs are currently available, and the selection of docking …
number of such docking programs are currently available, and the selection of docking …
Improved method of structure-based virtual screening via interaction-energy-based learning
N Yasuo, M Sekijima - Journal of chemical information and …, 2019 - ACS Publications
Virtual screening is a promising method for obtaining novel hit compounds in drug
discovery. It aims to enrich potentially active compounds from a large chemical library for …
discovery. It aims to enrich potentially active compounds from a large chemical library for …
Contact-based ligand-clustering approach for the identification of active compounds in virtual screening
AB Mantsyzov, G Bouvier… - … and Applications in …, 2012 - Taylor & Francis
Evaluation of docking results is one of the most important problems for virtual screening and
in silico drug design. Modern approaches for the identification of active compounds in a …
in silico drug design. Modern approaches for the identification of active compounds in a …