Greedy 3-Point Search (G3PS)-A Novel Algorithm for Pharmacophore Alignment.
Ontology highlight
ABSTRACT:
SUBMITTER: Permann C
PROVIDER: S-EPMC8658842 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
Project description:The analysis of structure and dynamics of biological networks plays a central role in understanding the intrinsic complexity of biological systems. Biological networks have been considered a suitable formalism to extend evolutionary and comparative biology. In this paper we present GASOLINE, an algorithm for multiple local network alignment based on statistical iterative sampling in connection to a greedy strategy. GASOLINE overcomes the limits of current approaches by producing biologically significant alignments within a feasible running time, even for very large input instances. The method has been extensively tested on a database of real and synthetic biological networks. A comprehensive comparison with state-of-the art algorithms clearly shows that GASOLINE yields the best results in terms of both reliability of alignments and running time on real biological networks and results comparable in terms of quality of alignments on synthetic networks. GASOLINE has been developed in Java, and is available, along with all the computed alignments, at the following URL: http://ferrolab.dmi.unict.it/gasoline/gasoline.html.
| S-EPMC4049608 | biostudies-literature
Project description:BackgroundCophylogeny mapping is used to uncover deep coevolutionary associations between two or more phylogenetic histories at a macro coevolutionary scale. As cophylogeny mapping is NP-Hard, this technique relies heavily on heuristics to solve all but the most trivial cases. One notable approach utilises a metaheuristic to search only a subset of the exponential number of fixed node orderings possible for the phylogenetic histories in question. This is of particular interest as it is the only known heuristic that guarantees biologically feasible solutions. This has enabled research to focus on larger coevolutionary systems, such as coevolutionary associations between figs and their pollinator wasps, including over 200 taxa. Although able to converge on solutions for problem instances of this size, a reduction from the current cubic running time is required to handle larger systems, such as Wolbachia and their insect hosts.ResultsRather than solving this underlying problem optimally this work presents a greedy algorithm called TreeCollapse, which uses common topological patterns to recover an approximation of the coevolutionary history where the internal node ordering is fixed. This approach offers a significant speed-up compared to previous methods, running in linear time. This algorithm has been applied to over 100 well-known coevolutionary systems converging on Pareto optimal solutions in over 68% of test cases, even where in some cases the Pareto optimal solution has not previously been recoverable. Further, while TreeCollapse applies a local search technique, it can guarantee solutions are biologically feasible, making this the fastest method that can provide such a guarantee.ConclusionAs a result, we argue that the newly proposed algorithm is a valuable addition to the field of coevolutionary research. Not only does it offer a significantly faster method to estimate the cost of cophylogeny mappings but by using this approach, in conjunction with existing heuristics, it can assist in recovering a larger subset of the Pareto front than has previously been possible.
| S-EPMC4290644 | biostudies-literature
Project description:To overcome the problem of the high initial position of the point cloud required by the traditional Iterative Closest Point (ICP) algorithm, in this paper, we propose a point cloud registration method based on normal vector and directional histogram features (SHOT). Firstly, a hybrid filtering method based on the voxel idea is proposed and verified using the measured point cloud data, and the noise removal rates of 97.5%, 97.8%, and 93.8% are obtained. Secondly, in terms of feature point extraction, the original algorithm is optimized, and the optimized algorithm can better extract the missing part of the point cloud. Finally, a fine alignment method based on normal vector and directional histogram features (SHOT) is proposed, and the improved algorithm is compared with the existing algorithm. Taking the Stanford University point cloud data and the self-measured point cloud data as examples, the plotted iteration-error plots can be concluded that the improved method can reduce the number of iterations by 40.23% and 37.62%, respectively.
| S-EPMC10971591 | biostudies-literature
Project description:OBJECTIVE:Because it is impossible to know which statistical learning algorithm performs best on a prediction task, it is common to use stacking methods to ensemble individual learners into a more powerful single learner. Stacking algorithms are usually based on linear models, which may run into problems, especially when predictions are highly correlated. In this study, we develop a greedy algorithm for model stacking that overcomes this issue while still being very fast and easy to interpret. We evaluate our greedy algorithm on 7 different data sets from various biomedical disciplines and compare it to linear stacking, genetic algorithm stacking and a brute force approach in different prediction settings. We further apply this algorithm on a task to optimize the weighting of the single domains (e.g., income, education) that build the German Index of Multiple Deprivation (GIMD) to be highly correlated with mortality. RESULTS:The greedy stacking algorithm provides good ensemble weights and outperforms the linear stacker in many tasks. Still, the brute force approach is slightly superior, but is computationally expensive. The greedy weighting algorithm has a variety of possible applications and is fast and efficient. A python implementation is provided.
| S-EPMC7017540 | biostudies-literature
Project description:We present a probabilistic registration algorithm that robustly solves the problem of rigid-body alignment between two shapes with high accuracy, by aptly modeling measurement noise in each shape, whether isotropic or anisotropic. For point-cloud shapes, the probabilistic framework additionally enables modeling locally-linear surface regions in the vicinity of each point to further improve registration accuracy. The proposed Iterative Most-Likely Point (IMLP) algorithm is formed as a variant of the popular Iterative Closest Point (ICP) algorithm, which iterates between point-correspondence and point-registration steps. IMLP's probabilistic framework is used to incorporate a generalized noise model into both the correspondence and the registration phases of the algorithm, hence its name as a most-likely point method rather than a closest-point method. To efficiently compute the most-likely correspondences, we devise a novel search strategy based on a principal direction (PD)-tree search. We also propose a new approach to solve the generalized total-least-squares (GTLS) sub-problem of the registration phase, wherein the point correspondences are registered under a generalized noise model. Our GTLS approach has improved accuracy, efficiency, and stability compared to prior methods presented for this problem and offers a straightforward implementation using standard least squares. We evaluate the performance of IMLP relative to a large number of prior algorithms including ICP, a robust variant on ICP, Generalized ICP (GICP), and Coherent Point Drift (CPD), as well as drawing close comparison with the prior anisotropic registration methods of GTLS-ICP and A-ICP. The performance of IMLP is shown to be superior with respect to these algorithms over a wide range of noise conditions, outliers, and misalignments using both mesh and point-cloud representations of various shapes.
| S-EPMC4352012 | biostudies-literature
Project description:Pharmacophore search is a key component of many drug discovery efforts. Pharmer is a new computational approach to pharmacophore search that scales with the breadth and complexity of the query, not the size of the compound library being screened. Two novel methods for organizing pharmacophore data, the Pharmer KDB-tree and Bloom fingerprints, enable Pharmer to perform an exact pharmacophore search of almost two million structures in less than a minute. In general, Pharmer is more than an order of magnitude faster than existing technologies. The complete source code is available under an open-source license at http://pharmer.sourceforge.net .
| S-EPMC3124593 | biostudies-literature
Project description:Accurate tools for multiple sequence alignment (MSA) are essential for comparative studies of the function and structure of biological sequences. However, it is very challenging to develop a computationally efficient algorithm that can consistently predict accurate alignments for various types of sequence sets. In this article, we introduce PicXAA (Probabilistic Maximum Accuracy Alignment), a probabilistic non-progressive alignment algorithm that aims to find protein alignments with maximum expected accuracy. PicXAA greedily builds up the multiple alignment from sequence regions with high local similarities, thereby yielding an accurate global alignment that effectively grasps the local similarities among sequences. Evaluations on several widely used benchmark sets show that PicXAA constantly yields accurate alignment results on a wide range of reference sets, with especially remarkable improvements over other leading algorithms on sequence sets with local similarities. PicXAA source code is freely available at: http://www.ece.tamu.edu/~bjyoon/picxaa/.
| S-EPMC2926610 | biostudies-literature
Project description:Annotations of the genes and their products are largely guided by inferring homology. Sequence similarity is the primary measure used for annotation purpose however, the domain content and order were given less importance albeit the fact that domain insertion, deletion, positional changes can bring in functional varieties. Of late, several methods developed quantify domain architecture similarity depending on alignments of their sequences and are focused on only homologous proteins. We present an alignment-free domain architecture-similarity search (ADASS) algorithm that identifies proteins that share very poor sequence similarity yet having similar domain architectures. We introduce a "singlet matching-triplet comparison" method in ADASS, wherein triplet of domains is compared with other triplets in a pair-wise comparison of two domain architectures. Different events in the triplet comparison are scored as per a scoring scheme and an average pairwise distance score (Domain Architecture Distance score - DAD Score) is calculated between protein domains architectures. We use domain architectures of a selected domain termed as centric domain and cluster them based on DAD score. The algorithm has high Positive Prediction Value (PPV) with respect to the clustering of the sequences of selected domain architectures. A comparison of domain architecture based dendrograms using ADASS method and an existing method revealed that ADASS can classify proteins depending on the extent of domain architecture level similarity. ADASS is more relevant in cases of proteins with tiny domains having little contribution to the overall sequence similarity but contributing significantly to the overall function.
| S-EPMC3705623 | biostudies-literature
Project description:BackgroundScientists routinely scan DNA sequences for transcription factor (TF) binding sites (TFBSs). Most of the available tools rely on position-specific scoring matrices (PSSMs) constructed from aligned binding sites. Because of the resolutions of assays used to obtain TFBSs, databases such as TRANSFAC, ORegAnno and PAZAR store unaligned variable-length DNA segments containing binding sites of a TF. These DNA segments need to be aligned to build a PSSM. While the TRANSFAC database provides scoring matrices for TFs, nearly 78% of the TFs in the public release do not have matrices available. As work on TFBS alignment algorithms has been limited, it is highly desirable to have an alignment algorithm tailored to TFBSs.ResultsWe designed a novel algorithm named LASAGNA, which is aware of the lengths of input TFBSs and utilizes position dependence. Results on 189 TFs of 5 species in the TRANSFAC database showed that our method significantly outperformed ClustalW2 and MEME. We further compared a PSSM method dependent on LASAGNA to an alignment-free TFBS search method. Results on 89 TFs whose binding sites can be located in genomes showed that our method is significantly more precise at fixed recall rates. Finally, we described LASAGNA-ChIP, a more sophisticated version for ChIP (Chromatin immunoprecipitation) experiments. Under the one-per-sequence model, it showed comparable performance with MEME in discovering motifs in ChIP-seq peak sequences.ConclusionsWe conclude that the LASAGNA algorithm is simple and effective in aligning variable-length binding sites. It has been integrated into a user-friendly webtool for TFBS search and visualization called LASAGNA-Search. The tool currently stores precomputed PSSM models for 189 TFs and 133 TFs built from TFBSs in the TRANSFAC Public database (release 7.0) and the ORegAnno database (08Nov10 dump), respectively. The webtool is available at http://biogrid.engr.uconn.edu/lasagna_search/.
| S-EPMC3747862 | biostudies-literature
Project description:Cancer stem cells play an essential role in therapy response and aggressiveness of various cancers, including lung adenocarcinoma (LUAD). Interestingly it also shares many features of embryonic stem cells (ESCs). Recently, long non-coding RNAs (lncRNAs) have emerged as a critical regulator of cell physiology. Here, we used expression data of ESCs, LUAD, and normal lung to identify 198 long non-coding hESC-associated lncRNAs (hESC-lncRNAs). Intriguingly, K-means clustering of hESC-associated lncRNAs identified a subgroup of LUAD patients [undifferentiated LUAD (uLUAD)] with high stem cell-like characteristic, decreased differentiation genes expression, and poor survival. We also observed that the uLUAD patients had overexpression of proteins associated with cell proliferation. Interestingly, uLUAD patients were highly enriched with the stemness-related gene sets, and had higher mutation load. A notable result observed was high infiltration of T cells and a higher level of neopeptides in uLUAD patients, making these patients an optimal candidate for immunotherapy. Further, feature selection using greedy algorithm identified 17-hESC-lncRNAs signature, which showed significant consistency with 198 hESC-lncRNAs-based classification, and identified a group of patients with high stem cell-like characteristic in the 10 most common cancer types and CCLE cell lines. These results suggest the conventional role of hESC-lncRNAs in stem cell biology. In summary, we identified a novel subgroup of LUAD patients (uLUAD) using a set of hESC-lncRNAs. The uLUAD patients had high stem cell-like characteristic and reduced survival rate and may be referred for immunotherapy. Furthermore, our analysis also showed the importance of lncRNAs in cancer and cancer stem cells.
| S-EPMC7431877 | biostudies-literature