(Q)SPR Models for Prediction of Hydrophobicity of Isatins

Author(s):  
A.K. Madan ◽  
Rohit Dutt

In the present study, the application of a wide variety of topological descriptors was investigated for predicting hydrophobicity (clogP) of isatin analogues. A total of four topochemical indices selected through decision tree (DT) were used for the development of single index based models using moving average analysis (MAA). The overall accuracy of prediction varied from a minimum of 95% to a maximum of 98% with regard to hydrophobicity.The values of sensitivity, specificity and Mathew's correlation coefficient for all MAA based models with regard to hydrophobicity (clogP) was found to be =78%, =94% and =0.85 respectively, suggesting robustness of proposed models. Since the compounds with high clogP values were found effective in carboxylesterases (CEs) inhibition, therefore, highly hydrophobic ranges of proposed MAA models can easily be exploited for the design and development of potent CEs inhibitors.

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Vikas Maheshwari ◽  
Md Rashid Mahmood ◽  
Sumukham Sravanthi ◽  
N. Arivazhagan ◽  
A. ParimalaGandhi ◽  
...  

Increasing the growth of big data, particularly in healthcare-Internet of Things (IoT) and biomedical classes, tends to help patients by identifying the disease early through methods for the analysis of medical data. Hence, nanotechnology-based IOT biosensors play a significant role in the medical field. Problem. However, the consistency continues to decrease where missing data occurs in such medical data from nanotechnology-based IOT biosensors. Furthermore, each region has its own special features, which further lowers the accuracy of prediction. The proposed model initially reconstructs lost or partial data in order to address the challenge of handling the medical data structures with incomplete data. Methods. An adaptive architecture is proposed to enhance the computing capabilities to predict the disease automatically. The medical databases are managed by unpredictable environments. This optimized paradigm for diagnosis produces the fuzzy, genetically categorized decision tree algorithm. This work uses a normalized classifier namely fuzzy-based decision tree (FDT) algorithm for classifying the data collected via nanotechnology-based IOT biosensors, and this helps in the identification of nondeterministic instances from unstructured datasets relating to the medical diagnosis. The FDT algorithm is further enhanced by using genetic algorithms for effective classification of instances. Finally, the proposed system uses two larger datasets to verify the predictive precision. In order to describe a fuzzy decision tree algorithm based upon the fitness function value, a modified decision classification rule is used. The structure and unstructured databases are configured for processing. Results and Conclusions. This evaluation of test patterns helps to track the efficiency of FDT with optimized rules during the training and testing stages. The proposed method is validated against nanotechnology-based IOT biosensors data in terms of accuracy, sensitivity, specificity, and F -measure. The results of the simulation show that the proposed method achieves a higher rate of accuracy than the other methods. Other metrics relating to the model with and without feature selection show an improved sensitivity, specificity, and F -measure rate than the existing methods.


Author(s):  
Naveen Khatri ◽  
A. K. Madan

A pivotal role of tyrosine threonine kinase (TTK) has been established in tumor initiation, survival of genomically unstable and aneuploid cancer cells. In present study, path pendeccentric connectivity indices reported in part 1 of the manuscript were successfully applied for developing models for predicting TTK inhibitory activity of acetamide/carboxamide analogs. Diverse 2D and 3D molecular descriptors (MDs) were successfully utilized for developing models using artificial neural networks (ANN) and moving average analysis (MAA). The overall accuracy of prediction achieved for ANN and MAA based models was up to 96% for the training set and up to 92% during cross validation. The statistical utility of the said models was also evaluated through Matthews correlation coefficient, non error rate, sensitivity and intercorrelation analysis. Low IC50 values obtained for active ranges of the proposed MAA based models indicate the tremendous potential of said models for furnishing lead molecules for developing potent TTK inhibiting acetamide/carboxamide analogs.


2014 ◽  
Vol 24 (2) ◽  
pp. 022101 ◽  
Author(s):  
Piotr Kowalczyk ◽  
Salam Nema ◽  
Paul Glendinning ◽  
Ian Loram ◽  
Martin Brown

2017 ◽  
Author(s):  
Ευστάθιος Δράμπαλος

Σκοπός: H εφαρμογή για πρώτη φορά διεθνώς της μορφομετρίας της σπονδυλικής στήλης με χρήση απορροφησιομετρίας (VFA) σε ασθενείς με κυφοπλαστική. Αναλύονται τα πλεονεκτήματα και μειονεκτήματα της μεθόδου, ελέγχεται η αξιοπιστία της και συγκρίνεται με την μορφομετρία κατά τον κλασσικό ακτινολογικό έλεγχο (ΜRΧ) στην εκτίμηση των σπονδυλικών παραμορφώσεων στους συγκεκριμένους ασθενείς.Υλικά και Μέθοδος: Πραγματοποιήθηκαν μετρήσεις σε 42 ασθενείς με κυφοπλαστική λόγω οστεοπορωτικών σπονδυλικών καταγμάτων και αναλύθηκαν οι σπόνδυλοι από τον T4 μέχρι τον L4 με την VFA και την MRX. Μετρήθηκαν το πρόσθιο (ha), μέσο (hm) και οπίσθιο (hp) ύψος του σπονδυλικού σώματος και προσδιορίσθηκαν οι λόγοι ha/hp και hm/hp. Αναλύθηκαν για την VFA η συμφωνία αποτελεσμάτων του ίδιου παρατηρητή (IOA) και η συμφωνία αποτελεσμάτων μεταξύ ανεξάρτητων παρατηρητών (INA) για τους λόγους ha/hp και hm/hp καθώς και για την μέθοδο Genant σε επίπεδο σπονδύλου, ‘περιοχής της σπονδυλικής στήλης (θωρακική/ΘΜΣΣ ή οσφυϊκή/ΟΜΣΣ), σε επίπεδο ‘γειτονικών προς την κυφοπλαστική σπονδύλων’, και σε επίπεδο ‘σπονδύλων με κυφοπλαστική’. Σε κάθε επίπεδο χρησιμοποιήθηκε η μέση τιμή ha/hp και hm/hp. Στη συνέχεια, αναλύσαμε την συμφωνία μεταξύ VFA και MRX στον καθορισμό των λόγων ha/hp και hm/hp καθώς και μετά την διχοτόμηση των λόγων ha/hp περί της τιμής όριο που συνήθως χρησιμοποιείται για τον καθορισμό ενός κατάγματος. Αποτελέσματα: Οι IOA και INA για τους λόγους ha/hp και hm/hp στην VFA ήταν ‘σχεδόν τέλεια’ σε όλα τα επίπεδα (ICC 0.94-0.98). Η εφαρμογή της μεθόδου Genant κατά την VFA ανέδειξε επίσης ‘σχεδόν τέλεια’ INA (ICC=0.833). Η ανάλυση σε επίπεδο σπονδύλου έδειξε ‘σχεδόν τέλεια’ συμφωνία μεταξύ VFA και MRX για τον λόγο ha/hp [intraclass correlation coefficient, ICC=0.85], και ‘ισχυρή συμφωνία’ για τον λόγο hm/hp (ICC=0.78). Για τον λόγο ha/hp η συμφωνία ήταν ‘σχεδόν τέλεια’ τόσο στην ΘΜΣΣ (ICC=0.82) όσο και στην ΟΜΣΣ (ICC=0.87), ενώ για τον λόγο hm/hp η συμφωνία ήταν ‘ισχυρή’ στην ΘΜΣΣ (ICC=0.75) και ‘σχεδόν τέλεια’ στην ΟΜΣΣ (ICC=0.80). Η συμφωνία ήταν εξίσου ‘σχεδόν τέλεια’ σε επίπεδο ‘σπονδύλων με κυφοπλαστική’ (ICC=0.83) όσο και σε επίπεδο ‘γειτονικών προς την κυφοπλαστική σπονδύλων’ (ICC=0.80) για τον λόγο ha/hp. Όταν οι λόγοι ha/hp μετατράπηκαν σε κατάγματα (ναι ή όχι κάταγμα) χρησιμοποιώντας διαφορετικές τιμές κατώφλι για την διάγνωση κατάγματος (λόγοι ha/hp 0.75, 0.80 και 0.85) η συμφωνία μεταξύ των μεθόδων ήταν λιγότερο καλή, από μέτρια έως ουσιώδης (κ 0.52-0.63 στην ΟΜΣΣ και 0.53-0.66 στην ΘΜΣΣ). Χρησιμοποιώντας την κατάταξη Genant οι διαφορές στην ταξινόμηση των σπονδύλων ήταν περισσότερο προς την κατεύθυνση της MRX με 32 αναγνωρισμένα κατάγματα μόνο από την MRX και μόνο 5 μόνο από την VFA. Στη μελέτη αυτή, με επιπολασμό σφηνοειδών σπονδυλικών καταγμάτων 9.3%, οι δείκτες ακρίβειας sensitivity, specificity, positive predictive value (PPV) και negative predictive value (NPV) υπολογίστηκαν σε 0.522, 0.97, 0.87 και 0.92 αντίστοιχα. Συμπεράσματα: Η εφαρμογή της VFA σε ασθενείς με κυφοπλαστική έχει υψηλή επαναληψιμότητα και αναπαραγωγιμότητα. Η συμφωνία μεταξύ VFA και MRX στην εκτίμηση των λόγων ha/hp και hm/hm ήταν από ‘ισχυρή’ έως ‘σχεδόν τέλεια’ ανάλογα με το επίπεδο εξέτασης. Η συμφωνία στην αναγνώριση των σπονδυλικών καταγμάτων ήταν μέτρια. Οι διαφορές ήταν περισσότερο προς την κατεύθυνση της MRX. Η υψηλή τιμή του δείκτη NPV της VFA στους ασθενείς με κυφοπλαστική, δείχνει ότι η μέθοδος θα μπορούσε να χρησιμοποιηθεί για τον εντοπισμό αυτών που χρήζουν περαιτέρω ακτινολογικού ελέγχου.


2019 ◽  
Vol 97 (12) ◽  
pp. 4732-4736
Author(s):  
Victória R Merenda ◽  
Odinei Marques ◽  
Emily K Miller-Cushon ◽  
Nicolas Dilorenzo ◽  
Jimena Laporta ◽  
...  

Abstract The objectives of the 2 studies conducted were to validate the accuracy of an automated monitoring device (AMD; HR-LDn tags, SCR Engineers Ltd., Netanya, Israel) for different types of behaviors or cow-states (side lying, resting, medium activity, high activity, rumination, grazing, walking, and panting) in beef heifers and to determine if the total time per cow-state recorded by the AMD corresponds to the total time per cow-state recorded by instantaneous observations. Cow-state is recorded every second and, within 1 min, the most prevalent cow-state is considered to be the behavior presented by the animal during that interval. Study personnel (n = 2) observed heifers (n = 10) for 20 min from 0800 to 1140 h and 10 min from 1500 to 1640 h during 4 consecutive days and recorded continuously each cow-state at started and ended. Thus, study personnel were able to determine within a 1-min interval, which cow-state was most prevalent and represented the heifer’s behavior. Because the proprietary machine learning algorithm prioritizes certain behaviors over others based on their contribution to the understanding of generalized bovine behavior patterns, we also determined the most prevalent behavior observed in 5-min intervals. Test characteristics (sensitivity, specificity, accuracy, and negative and positive predicted values) were calculated using the observer as the gold standard. In study 2, heifer behavior was scanned by observers (n = 2) every 5 min from 0800 to 1100 h and 1500 to 1800 h for 3 consecutive days. Total minutes per cow-state according to the observer were compared with the total minutes per cow-state according to the AMD during the same period to determine the correlation coefficient. In study 1, test characteristics were high (low ≤ 40%, moderate = 41 to 74%, high ≥ 75%) for rumination (≥ 89.7%), grazing (≥ 76.5%), and side lying (≥ 81.8%), and moderate for resting (≥ 48.8%). In study 2, the correlation coefficient for rumination (R2 = 0.92) and grazing (R2 = 0.90) were high and the correlation coefficient for resting (R2 = 0.66) and walking (R2 = 0.33) were moderate. We conclude that the AMD used in this study showed high accuracy when measuring rumination and grazing, but it was subpar when measuring resting and walking. The algorithms employed by the AMD used need to be improved for determination of walking and resting behaviors of beef cattle.


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