Similarity-based virtual screening
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
... any similarity procedure is the structure representation that is used to encode the molecules that are to be searched, with 2D fragment bit- strings (or fingerprints) of various types being by far the most ...
22
An algorithm for similarity based virtual screening
... The virtual screening methods and techniques become one of the important and sophisticated ways of drug discovery, and molecules clustering, they are many methods proposed and applied in virtual ...
6
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision
... multiple similarity searches using a sin- gle reference structure or in multiple similarity searches using structurally similar multiple reference ...operational virtual screening sys- ...the ...
16
Improving structural similarity based virtual screening using background knowledge
... of the similarity ranking to the HMGR receptor. Looking at the docking results in Table 4 (and the long version in the Additional file 1: Table S1), it can be seen that only one compound (CID 60823) has a good ...
22
Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision
... multiple similarity searches using a sin- gle reference structure or in multiple similarity searches using structurally similar multiple reference ...operational virtual screening sys- ...the ...
15
Similarity-based virtual screening using 2D fingerprints
... of similarity fusion by Kearsley et ...in screening performance could be achieved when multiple structure representations were used, rather than just a single ...
19
An enhancement of bayesian inference network for ligand-based virtual screening using features selection
... statement: Similarity based Virtual Screening (VS) deals with a large amount of data containing irrelevant and/or redundant fragments or ...for similarity based VS has received ...
6
Ligand-based virtual screening using binary kernel discrimination
... ligand-based virtual screening when heterogeneous sets of both active and inactive molecules are available for use as training ...of similarity searching as a virtual screening ...
18
New similarity measures for ligand-based virtual screening
... ligand-based virtual screening, especially on similarity-based virtual screening using 2D fingerprint representations of molecular ...proposed screening methods ...
55
Evaluation of a Bayesian inference network for ligand-based virtual screening
... to similarity- based virtual screening by replacing the index terms, doc- uments, query and conditional probability of relevance in Figure 1 by substructural fragments, database structures, ...
10
Fusing similarity rankings in ligand-based virtual screening.
... for similarity-based virtual screening ...and similarity searches with five different similarity coefficients and five different types of fingerprint, ...different ...
8
Implementing relevance feedback in ligand-based virtual screening using bayesian inference network
... for similarity-based virtual screening has received noticeable attention from researchers in the chemoinformatics ...of similarity-based virtual ...BIN, based on a ...
8
Estimation of the applicability domain of kernel-based machine learning models for virtual screening
... the similarity of two molecules as the sum of similarities of atom sequences present in the ...sequence similarity is addition- ally weighted by the probability that the respective sequence is randomly ...
20
Application and Development of Computational Methods for Ligand-Based Virtual Screening
... shows similarity search profiles for the original selection set sizes and selection sets that were doubled in size, and Figure 2 shows representative profile subsets for 20 activity classes and two ...
140
Ligand-based virtual screening interface between PyMOL and LiSiCA
... Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug ...is based on the similarity principle and is used to reduce the ...
5
Enhancing the effectiveness of ligand-based virtual screening using data fusion
... structure. Similarity searches were conducted using Unity 2D fingerprints and EVA, and the resulting rankings, individual and fused, were then used for simulated property prediction of logP ...the ...
20
HIGH THROUGHPUT STRUCTURE BASED VIRTUAL SCREENING TARGETING CNS FOR INHIBITED ACETYLCHOLINESTERASE REACTIVATION
... the similarity among top hits generated according to the active compound and least prediction of the activity of arbitrary test molecule 13 ...the screening methodology is basically based on ...
7
Open-source platform to benchmark fingerprints for ligand-based virtual screening
... simple similarity methods, some have been found to have a sig- nificant scaffold-hopping potential ...for similarity-based VS, so nearly all actives are ranked at the beginning of the list and nearly ...
17
Ligand-based virtual screening using a genetic algorithm with data fusion
... of similarity searching [18] and used to combine multiple runs of ligand-protein docking programs and multiple clusterings of a given dataset [19, ...for similarity searching, the sensors that are combined ...
17
Ligand based Virtual screening on natural compounds for discovering active ligands
... computational screening method like virtual High throughput Screening (HTS) is widely applied and used by many researchers to save wet lab economy and time ...Ligand Based Virtual ...
7