Pub Date : 2020-07-04DOI: 10.1142/s0219633620500170
Yao Yao, Jin-Ting Ye, Xiang Li, Y. Zhang, Sinan Zhu, Y. Qiu
Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the perfect affinity towards metal cations. This work ...
{"title":"Regulating the NLO response of anthraquinone-supported thiourea-linked crown ether macrocycle by introducing metal cations: A DFT study","authors":"Yao Yao, Jin-Ting Ye, Xiang Li, Y. Zhang, Sinan Zhu, Y. Qiu","doi":"10.1142/s0219633620500170","DOIUrl":"https://doi.org/10.1142/s0219633620500170","url":null,"abstract":"Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the perfect affinity towards metal cations. This work ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050017"},"PeriodicalIF":2.4,"publicationDate":"2020-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500170","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46660265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-07-01DOI: 10.1142/s0219633620500121
A. Irfan, Muhammad Imran, A. Al‐Sehemi, M. Assiri, A. Hussain, Noreen Khalid, S. Ullah, G. Abbas
New cytotoxic steroidal glycoside of methanol extract from Kochia prostrata (L.) Schrad was investigated in this study. Bio-guided isolation from ethylacetate fraction of whole plant afforded stero...
{"title":"Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides fromKochia prostrata(L.) Schrad","authors":"A. Irfan, Muhammad Imran, A. Al‐Sehemi, M. Assiri, A. Hussain, Noreen Khalid, S. Ullah, G. Abbas","doi":"10.1142/s0219633620500121","DOIUrl":"https://doi.org/10.1142/s0219633620500121","url":null,"abstract":"New cytotoxic steroidal glycoside of methanol extract from Kochia prostrata (L.) Schrad was investigated in this study. Bio-guided isolation from ethylacetate fraction of whole plant afforded stero...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050012"},"PeriodicalIF":2.4,"publicationDate":"2020-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500121","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44234884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-30DOI: 10.1142/s0219633620410023
S. R. Ganakammal, Mahesh Koirala, Bohua Wu, E. Alexov
Background: The multiple endocrine neoplasia type 1 (MEN1) gene located on chromosome 11q13 encodes menin protein. Previously reported mutations were thought to result in loss of function of menin ...
{"title":"In-silico analysis to identify the role of MEN1 missense mutations in breast cancer","authors":"S. R. Ganakammal, Mahesh Koirala, Bohua Wu, E. Alexov","doi":"10.1142/s0219633620410023","DOIUrl":"https://doi.org/10.1142/s0219633620410023","url":null,"abstract":"Background: The multiple endocrine neoplasia type 1 (MEN1) gene located on chromosome 11q13 encodes menin protein. Previously reported mutations were thought to result in loss of function of menin ...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2041002"},"PeriodicalIF":2.4,"publicationDate":"2020-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620410023","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46339445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-23DOI: 10.1142/s0219633620500261
A. M. Elhorri
This study is based on the valuation of a few model molecules. The objective of this research is focussed on the nonlinear optical (NLO) improvement of four organometallic molecules and one organic molecule. These molecules have been subjected to several calculations by different functionals: CAM–B3LYP, LC–BLYP, LC–wPBE, wB97X, M11, M06–2X, M08–HX and M08–SO. These functionals gave three orders of classification of the [Formula: see text] parameters. The CAM–B3LYP functional recorded very good agreement between [Formula: see text] parameters and gaps ([Formula: see text]. Significant first hyperpolarizabilities ([Formula: see text] have been obtained around 880 * 10[Formula: see text][Formula: see text]esu. The mechanisms of intramolecular charge transfer (ICT) have shown energetic passages from donor groups to acceptors and vice versa. The substitution of metals influences the location of [Formula: see text] electrons at the level of the chromophores. Finally, the lengthening of the aromatic chains between the acceptor and donor groups shows significant NLO improvements. The first and second hyperpolarizabilities ([Formula: see text] and ([Formula: see text] for a chain of several benzene rings are of the order of 21,663.16 * 10[Formula: see text][Formula: see text]esu and 16,464.65 * 10[Formula: see text][Formula: see text]esu, respectively.
{"title":"Theoretical study of new push–pull molecules based on transition metals for NLO applications and determination of ICT mechanisms by DFT calculations","authors":"A. M. Elhorri","doi":"10.1142/s0219633620500261","DOIUrl":"https://doi.org/10.1142/s0219633620500261","url":null,"abstract":"This study is based on the valuation of a few model molecules. The objective of this research is focussed on the nonlinear optical (NLO) improvement of four organometallic molecules and one organic molecule. These molecules have been subjected to several calculations by different functionals: CAM–B3LYP, LC–BLYP, LC–wPBE, wB97X, M11, M06–2X, M08–HX and M08–SO. These functionals gave three orders of classification of the [Formula: see text] parameters. The CAM–B3LYP functional recorded very good agreement between [Formula: see text] parameters and gaps ([Formula: see text]. Significant first hyperpolarizabilities ([Formula: see text] have been obtained around 880 * 10[Formula: see text][Formula: see text]esu. The mechanisms of intramolecular charge transfer (ICT) have shown energetic passages from donor groups to acceptors and vice versa. The substitution of metals influences the location of [Formula: see text] electrons at the level of the chromophores. Finally, the lengthening of the aromatic chains between the acceptor and donor groups shows significant NLO improvements. The first and second hyperpolarizabilities ([Formula: see text] and ([Formula: see text] for a chain of several benzene rings are of the order of 21,663.16 * 10[Formula: see text][Formula: see text]esu and 16,464.65 * 10[Formula: see text][Formula: see text]esu, respectively.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2050026"},"PeriodicalIF":2.4,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620500261","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44302752","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-15DOI: 10.1142/s0219633620400040
Yu Chen, Xuewei Jiang, Huhe Wu, Lu Zheng
to investigate the thermal behavior of complex model with amorphous region and crystallization region of cellulose ii, the structures and properties of cellulose ii, amorphous chain and their combined models were studied by molecular dynamics simulation . the results showed that the amorphous chain is more susceptible to temperature than the cellulose ii. it can form anti- parallel structure similar to cellulose ii at high temperature . in the complex model , one end of the amorphous chain is fixed to form hydrogen bonds with the cellulose ii, and the other end is not. at 300[formula: see text]k, the free part of amorphous chain is approximately perpendicular to the axial direction of the cellulose ii. when the temperature increases, the free part of amorphous chain adheres to the surface of cellulose ii. the free part of amorphous chain did not form hydrogen bond with the cellulose ii. the formation of amorphous chain and surface of the cellulose ii is a zipper process at 450[formula: see text]k. furthermore, water molecules penetrate into the inter-space of the amorphous and crystalline regions. the probability of hydrogen bonds between water molecules and the complex model was less than 8.21% which explains why cellulose is insoluble in water. these conclusions provide a guiding significance for the dissolution mechanism of cellulose.
{"title":"Thermal behavior of complex model with the cellulose II and amorphous chain","authors":"Yu Chen, Xuewei Jiang, Huhe Wu, Lu Zheng","doi":"10.1142/s0219633620400040","DOIUrl":"https://doi.org/10.1142/s0219633620400040","url":null,"abstract":"to investigate the thermal behavior of complex model with amorphous region and crystallization region of cellulose ii, the structures and properties of cellulose ii, amorphous chain and their combined models were studied by molecular dynamics simulation . the results showed that the amorphous chain is more susceptible to temperature than the cellulose ii. it can form anti- parallel structure similar to cellulose ii at high temperature . in the complex model , one end of the amorphous chain is fixed to form hydrogen bonds with the cellulose ii, and the other end is not. at 300[formula: see text]k, the free part of amorphous chain is approximately perpendicular to the axial direction of the cellulose ii. when the temperature increases, the free part of amorphous chain adheres to the surface of cellulose ii. the free part of amorphous chain did not form hydrogen bond with the cellulose ii. the formation of amorphous chain and surface of the cellulose ii is a zipper process at 450[formula: see text]k. furthermore, water molecules penetrate into the inter-space of the amorphous and crystalline regions. the probability of hydrogen bonds between water molecules and the complex model was less than 8.21% which explains why cellulose is insoluble in water. these conclusions provide a guiding significance for the dissolution mechanism of cellulose.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2040004"},"PeriodicalIF":2.4,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620400040","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48933571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-15DOI: 10.1142/s0219633620400076
Tongtong Li, Amy O. Stevens, Laura I. Gil Pineda, Shenghan Song, Christabel A. Ameyaw Baah, Yi He
p53 is a transcription factor with intrinsically disordered regions that plays an essential role in many cellular processes. As a tumor suppressor, the dysfunction of p53 causes various cancers. p5...
{"title":"Changes in structure and flexibility of p53 TAD2 upon binding to p300 Taz2","authors":"Tongtong Li, Amy O. Stevens, Laura I. Gil Pineda, Shenghan Song, Christabel A. Ameyaw Baah, Yi He","doi":"10.1142/s0219633620400076","DOIUrl":"https://doi.org/10.1142/s0219633620400076","url":null,"abstract":"p53 is a transcription factor with intrinsically disordered regions that plays an essential role in many cellular processes. As a tumor suppressor, the dysfunction of p53 causes various cancers. p5...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"19 1","pages":"2040007"},"PeriodicalIF":2.4,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620400076","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47660616","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-01DOI: 10.1142/s021963362050011x
Shangbo Ning, Jun Liu, Na Liu, Da-zhong Yan
Intrinsically disordered proteins (IDPs) are a class of proteins without stable three-dimensional structures under physiological conditions. IDPs exhibit high dynamic nature and could be described by structural ensembles. As one of the most widely used tools, molecular dynamics (MD) simulation could provide the atomic descriptions of the structural ensemble of IDPs. However, the accuracy of the MD simulation largely depends on the accuracy of the force field. In this paper, we compared the structural ensembles of the activation domain 1 (AD1) in p53 tumor suppressor obtained from the widely used force fields, AMBER99SB-ILDN, CHARMM27, CHARMM36m with different water models. The results show that CHARMM36m generates more extended conformations than other force fields, while CHARMM27 prefers to sample the [Formula: see text]-helical structure. Moreover, the chemical shifts obtained by CHARMM36m are the closest to the experimental measurements. These results indicate that the CHARMM36m force field performs best in characterizing the structure properties of p53 AD1. Water models are also critical to describe the structural ensemble of IDPs. TIP4P water model can obtain more extended conformations and produce more local helical conformations than the TIP3P model in our simulation. In addition, we also compare the chemical shifts predicted by different chemical shift predicting programs with experimental measurements, the results show that SHIFTX2 obtains the best performance in the chemical shifts prediction.
{"title":"The accuracy of force fields on the simulation of intrinsically disordered proteins: A benchmark test on the human p53 tumor suppressor","authors":"Shangbo Ning, Jun Liu, Na Liu, Da-zhong Yan","doi":"10.1142/s021963362050011x","DOIUrl":"https://doi.org/10.1142/s021963362050011x","url":null,"abstract":"Intrinsically disordered proteins (IDPs) are a class of proteins without stable three-dimensional structures under physiological conditions. IDPs exhibit high dynamic nature and could be described by structural ensembles. As one of the most widely used tools, molecular dynamics (MD) simulation could provide the atomic descriptions of the structural ensemble of IDPs. However, the accuracy of the MD simulation largely depends on the accuracy of the force field. In this paper, we compared the structural ensembles of the activation domain 1 (AD1) in p53 tumor suppressor obtained from the widely used force fields, AMBER99SB-ILDN, CHARMM27, CHARMM36m with different water models. The results show that CHARMM36m generates more extended conformations than other force fields, while CHARMM27 prefers to sample the [Formula: see text]-helical structure. Moreover, the chemical shifts obtained by CHARMM36m are the closest to the experimental measurements. These results indicate that the CHARMM36m force field performs best in characterizing the structure properties of p53 AD1. Water models are also critical to describe the structural ensemble of IDPs. TIP4P water model can obtain more extended conformations and produce more local helical conformations than the TIP3P model in our simulation. In addition, we also compare the chemical shifts predicted by different chemical shift predicting programs with experimental measurements, the results show that SHIFTX2 obtains the best performance in the chemical shifts prediction.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s021963362050011x","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47680489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-01DOI: 10.1142/s0219633620400088
Chaonan Dong, M. Montes, W. Al-Sawai
Xanthine Oxidoreductase (XOR) exists in a variety of organisms from bacteria to humans and catalyzes the oxidation of hypoxanthine to xanthine and from xanthine to uric acid. Excessive uric acid could lead to gout and hyperuricemia. In this paper, we have reviewed the recent computational studies on xanthine oxidase inhibition. Computational methods, such as molecular dynamics (molecular mechanics), quantum mechanics, and quantum mechanics/molecular mechanics (QM/MM), have been employed to investigate the binding affinity of xanthine oxidase with synthesized and isolated nature inhibitors. The limitations of different computational methods for xanthine oxidase inhibition studies were also discussed. Implications of the computational approach could be used to help to understand the existing arguments on substrate/product orientation in xanthine oxidase inhibition, which allows designing new inhibitors with higher efficacy.
{"title":"Xanthine oxidoreductase inhibition – A review of computational aspect","authors":"Chaonan Dong, M. Montes, W. Al-Sawai","doi":"10.1142/s0219633620400088","DOIUrl":"https://doi.org/10.1142/s0219633620400088","url":null,"abstract":"Xanthine Oxidoreductase (XOR) exists in a variety of organisms from bacteria to humans and catalyzes the oxidation of hypoxanthine to xanthine and from xanthine to uric acid. Excessive uric acid could lead to gout and hyperuricemia. In this paper, we have reviewed the recent computational studies on xanthine oxidase inhibition. Computational methods, such as molecular dynamics (molecular mechanics), quantum mechanics, and quantum mechanics/molecular mechanics (QM/MM), have been employed to investigate the binding affinity of xanthine oxidase with synthesized and isolated nature inhibitors. The limitations of different computational methods for xanthine oxidase inhibition studies were also discussed. Implications of the computational approach could be used to help to understand the existing arguments on substrate/product orientation in xanthine oxidase inhibition, which allows designing new inhibitors with higher efficacy.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620400088","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49276222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-01DOI: 10.1142/s0219633620400052
Xuewei Jiang, Zhengwu Wu, Z. Fan, Junhua Yin, Lu Zheng
The protein folding is an important scientific problem and many methods were designed to elucidate the protein folding and obtain insight into the molecular mechanism. A novel means is presented to identify the downhill pathways of protein folding in this paper. This method is based on barrier energy profile projected onto the generalized path length (GPL) with Breadth-first searching (BFS) algorithm. We show the effectiveness of this approach by constructing the barrier energy profile of trpzip2 and comparing with other methods.
{"title":"A new way to recognize downhill folding based on generalized path length","authors":"Xuewei Jiang, Zhengwu Wu, Z. Fan, Junhua Yin, Lu Zheng","doi":"10.1142/s0219633620400052","DOIUrl":"https://doi.org/10.1142/s0219633620400052","url":null,"abstract":"The protein folding is an important scientific problem and many methods were designed to elucidate the protein folding and obtain insight into the molecular mechanism. A novel means is presented to identify the downhill pathways of protein folding in this paper. This method is based on barrier energy profile projected onto the generalized path length (GPL) with Breadth-first searching (BFS) algorithm. We show the effectiveness of this approach by constructing the barrier energy profile of trpzip2 and comparing with other methods.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":" ","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49219303","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-01DOI: 10.1142/s0219633620400106
Abhijeet R. Patil, Byung-Kwon Park, Sangjin Kim
The molecular big data are highly correlated, and numerous genes are not related. The various classification methods performance mainly rely on the selection of significant genes. Sparse regularized regression (SRR) models using the least absolute shrinkage and selection operator (lasso) and adaptive lasso (alasso) are popularly used for gene selection and classification. Nevertheless, it becomes challenging when the genes are highly correlated. Here, we propose a modified adaptive lasso with weights using the ranking-based feature selection (RFS) methods capable of dealing with the highly correlated gene expression data. Firstly, an RFS methods such as Fisher’s score (FS), Chi-square (CS), and information gain (IG) are employed to ignore the unimportant genes and the top significant genes are chosen through sure independence screening (SIS) criteria. The scores of the ranked genes are normalized and assigned as proposed weights to the alasso method to obtain the most significant genes that were proven to be biologically related to the cancer type and helped in attaining higher classification performance. With the synthetic data and real application of microarray data, we demonstrated that the proposed alasso method with RFS methods is a better approach than the other known methods such as alasso with filtering such as ridge and marginal maximum likelihood estimation (MMLE), lasso and alasso without filtering. The metrics of accuracy, area under the receiver operating characteristics curve (AUROC), and geometric mean (GM-mean) are used for evaluating the performance of the models.
{"title":"Adaptive lasso with weights based on normalized filtering scores in molecular big data","authors":"Abhijeet R. Patil, Byung-Kwon Park, Sangjin Kim","doi":"10.1142/s0219633620400106","DOIUrl":"https://doi.org/10.1142/s0219633620400106","url":null,"abstract":"The molecular big data are highly correlated, and numerous genes are not related. The various classification methods performance mainly rely on the selection of significant genes. Sparse regularized regression (SRR) models using the least absolute shrinkage and selection operator (lasso) and adaptive lasso (alasso) are popularly used for gene selection and classification. Nevertheless, it becomes challenging when the genes are highly correlated. Here, we propose a modified adaptive lasso with weights using the ranking-based feature selection (RFS) methods capable of dealing with the highly correlated gene expression data. Firstly, an RFS methods such as Fisher’s score (FS), Chi-square (CS), and information gain (IG) are employed to ignore the unimportant genes and the top significant genes are chosen through sure independence screening (SIS) criteria. The scores of the ranked genes are normalized and assigned as proposed weights to the alasso method to obtain the most significant genes that were proven to be biologically related to the cancer type and helped in attaining higher classification performance. With the synthetic data and real application of microarray data, we demonstrated that the proposed alasso method with RFS methods is a better approach than the other known methods such as alasso with filtering such as ridge and marginal maximum likelihood estimation (MMLE), lasso and alasso without filtering. The metrics of accuracy, area under the receiver operating characteristics curve (AUROC), and geometric mean (GM-mean) are used for evaluating the performance of the models.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":"1 1","pages":""},"PeriodicalIF":2.4,"publicationDate":"2020-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s0219633620400106","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41397785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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