Growth of Ligand–Target Interaction Data in ChEMBL Is Associated with Increasing and Activity Measurement-Dependent Compound Promiscuity

2012 ◽  
Vol 52 (10) ◽  
pp. 2550-2558 ◽  
Author(s):  
Ye Hu ◽  
Jürgen Bajorath
2021 ◽  
Author(s):  
Spencer C. Richmanz ◽  
Cole A. Lyman ◽  
Matthew C. Morris ◽  
Hongbao Caoy ◽  
Anastasia Nesterovay ◽  
...  

2020 ◽  
Vol 7 (6) ◽  
pp. 1221
Author(s):  
Nabila Sekar Ramadhanti ◽  
Wisnu Ananta Kusuma ◽  
Annisa Annisa

<p>Data tidak seimbang menjadi salah satu masalah yang muncul pada masalah prediksi atau klasifikasi. Penelitian ini memfokuskan untuk mengatasi masalah data tidak seimbang pada prediksi <em>drug-target interaction</em> (interaksi senyawa-protein). Ada banyak protein target dan senyawa obat yang terdapat pada basis data interaksi senyawa-protein yang belum divalidasi interaksinya secara eksperimen. Belum diketahuinya interaksi antar senyawa dan target tersebut membuat proporsi antara data yang diketahui interaksinya dan yang belum dikethui menjadi tidak seimbang. Data interaksi yang sangat tidak seimbang dapat menyebabkan hasil prediksi menjadi bias. Terdapat banyak cara untuk mengatasi data tidak seimbang ini, namun pada penelitian ini diimplementasikan metode yang menggabungkan <em>Biased Support Vector Machine</em> (BSVM), <em>oversampling, </em>dan <em>undersampling</em> dengan <em>Ensemble Support Vector Machine</em> (SVM). Penelitian ini mengeksplorasi efek sampling yang digabungkan dalam metode tersebut pada data interaksi senyawa-protein. Metode ini sudah diuji pada dataset <em>Nuclear Receptor,</em> <em>G-Protein Coupled Receptor</em> dan <em>Ion Channel </em>dengan rasio ketidakseimbangannya sebesar 14.6%, 32.36%, dan 28.2%. Hasil pengujian dengan menggunakan ketiga dataset tersebut menunjukkan nilai <em>area under curve</em> (AUC) secara berturut-turut sebesar 63.4%, 71.4%, 61.3% dan F-measure sebesar 54%, 60.7% dan 39%. Nilai akurasi dari metode yang digunakan masih terbilang cukup baik, walaupun nilai tersebut lebih kecil dari metode SVM tanpa perlakuan apapun. Nilai tersebut <em>bias</em> karena nilai AUC dan F-measure ternyata lebih kecil. Hal ini membuktikan bahwa metode yang diusulkan dapat menurunkan tingkat bias pada data tidak seimbang yang diuji dan meningkatkan nilai AUC dan f-measure sekitar 5%-20%.</p><p> </p><p><em><strong>Abstract</strong></em></p><p><em>Imbalanced data </em><em>has been one of the problems that arise in processing data. This research is focusing on handling imbalanced data problem for </em><em>drug-target</em><em> </em><em>(compound-protein) interaction data. There are many target protein and drug compound existed in compound-protein interaction databases, which many interactions are not validated yet by experiment. This unknown</em><em> interaction led drug target interaction to become imbalanced data. A really imbalanced data may cause bias to prediction result. There are many ways of handling imbalanced data, but this research implemented some methods such as BSVM, oversampling, undersampling with SVM ensemble. These method already solve the imbalanced data problem on other kind of data like image data. This research is focusing on exploration of effect on the sampling that used in these method for </em><em>compound-protein</em><em> interaction data. This method had been tested on </em><em>compound-protein</em><em> interaction Nuclear Receptor, GPCR</em> <em>and Ion Channel with 14.6%, 32.36% and 28.2% of imbalance ratio. The evaluation result using these three dataset show the value of AUC respectively 63.4%, 71.4%, 61.3% and F-measure of 54%, 60.7% and 39%. The score from this method is quite good, even though the score of accuracy and precision is smaller than the SVM. The value is bias because the AUC and F-measure score is smaller. This proves that the proposed method could reduce the bias rate in the evaluated imbalanced data and increase AUC and f-measure score from 5% to 20%.</em></p><p><em><strong><br /></strong></em></p>


2019 ◽  
Vol 23 (6) ◽  
pp. 1335-1353 ◽  
Author(s):  
Maozu Guo ◽  
Donghua Yu ◽  
Guojun Liu ◽  
Xiaoyan Liu ◽  
Shuang Cheng

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-767-C7-768
Author(s):  
R. Benattar ◽  
C. Popovics ◽  
R. Sigel ◽  
J. Virmont

1983 ◽  
Vol 44 (C8) ◽  
pp. C8-93-C8-106 ◽  
Author(s):  
E. Nardi ◽  
Z. Zinamon

1983 ◽  
Vol 50 (02) ◽  
pp. 563-566 ◽  
Author(s):  
P Hellstern ◽  
K Schilz ◽  
G von Blohn ◽  
E Wenzel

SummaryAn assay for rapid factor XIII activity measurement has been developed based on the determination of the ammonium released during fibrin stabilization. Factor XIII was activated by thrombin and calcium. Ammonium was measured by an ammonium-sensitive electrode. It was demonstrated that the assay procedure yields accurate and precise results and that factor XIII-catalyzed fibrin stabilization can be measured kinetically. The amount of ammonium released during the first 90 min of fibrin stabilization was found to be 7.8 ± 0.5 moles per mole fibrinogen, which is in agreement with the findings of other authors. In 15 normal subjects and in 15 patients suffering from diseases with suspected factor XIII deficiency there was a satisfactory correlation between the results obtained by the “ammonium-release-method”, Bohn’s method, and the immunological assay (r1 = 0.65; r2= 0.70; p<0.01). In 3 of 5 patients with paraproteinemias the values of factor XIII activity determined by the ammonium-release method were markedly lower than those estimated by the other methods. It could be shown that inhibitor mechanisms were responsible for these discrepancies.


Sign in / Sign up

Export Citation Format

Share Document