Machine Learning for Acute Toxicity Prediction Using High-Throughput Enzyme-Reaction Chip

Author(s):  
Qiannan Duan ◽  
Jianchao Lee ◽  
Jinhong Gao ◽  
Jiayuan Chen ◽  
Yachao Lian ◽  
...  

<p>Machine learning (ML) has brought significant technological innovations in many fields, but it has not been widely embraced by most researchers of natural sciences to date. Traditional understanding and promotion of chemical analysis cannot meet the definition and requirement of big data for running of ML. Over the years, we focused on building a more versatile and low-cost approach to the acquisition of copious amounts of data containing in a chemical reaction. The generated data meet exclusively the thirst of ML when swimming in the vast space of chemical effect. As proof in this study, we carried out a case for acute toxicity test throughout the whole routine, from model building, chip preparation, data collection, and ML training. Such a strategy will probably play an important role in connecting ML with much research in natural science in the future.</p>

2018 ◽  
Author(s):  
Qiannan Duan ◽  
Jianchao Lee ◽  
Jinhong Gao ◽  
Jiayuan Chen ◽  
Yachao Lian ◽  
...  

<p>Machine learning (ML) has brought significant technological innovations in many fields, but it has not been widely embraced by most researchers of natural sciences to date. Traditional understanding and promotion of chemical analysis cannot meet the definition and requirement of big data for running of ML. Over the years, we focused on building a more versatile and low-cost approach to the acquisition of copious amounts of data containing in a chemical reaction. The generated data meet exclusively the thirst of ML when swimming in the vast space of chemical effect. As proof in this study, we carried out a case for acute toxicity test throughout the whole routine, from model building, chip preparation, data collection, and ML training. Such a strategy will probably play an important role in connecting ML with much research in natural science in the future.</p>


2019 ◽  
Author(s):  
Qiannan Duan ◽  
Jianchao Lee ◽  
Jinhong Gao ◽  
Jiayuan Chen ◽  
Yachao Lian ◽  
...  

<p>Machine learning (ML) has brought significant technological innovations in many fields, but it has not been widely embraced by most researchers of natural sciences to date. Traditional understanding and promotion of chemical analysis cannot meet the definition and requirement of big data for running of ML. Over the years, we focused on building a more versatile and low-cost approach to the acquisition of copious amounts of data containing in a chemical reaction. The generated data meet exclusively the thirst of ML when swimming in the vast space of chemical effect. As proof in this study, we carried out a case for acute toxicity test throughout the whole routine, from model building, chip preparation, data collection, and ML training. Such a strategy will probably play an important role in connecting ML with much research in natural science in the future.</p>


2017 ◽  
Vol 16 (2) ◽  
pp. 97-106 ◽  
Author(s):  
Min Liang ◽  
Zhenzhu Li ◽  
Cengceng Gao ◽  
Fuping Wang ◽  
Zhongmin Chen

Background: The development and application of medical glue has been continuously expanding and advancing. However, there are few glues that combine low-cost with excellent biocompatibility. Methods: We have prepared a medical tissue glue using a gelatin (Gel), sericin (SS) and carboxymethyl chitosan (CMCS) blend solution, cross-linked with 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide (EDC). The combination’s characteristics and microstructure morphology were observed by Fourier transform infrared spectroscopy (FT-IR) and scanning electron microscope (SEM). Bond strength tests were used to measure the bond strength of the glue. To assay blood compatibility, a hemolytic test, dynamic coagulation test and platelet adherence test were also investigated. Further, the cellular behavior of L-929 and a systemic acute toxicity test on the Gel/SS/CMCS tissue glue were also investigated by MTT and H&E staining. Results: Characterization analysis showed that there was stable binding between raw materials, forming an amide bond with homogeneous holes. The bond strength of the tissue glue reached 2.50 ± 0.04 N in 10 minutes, slightly higher than the alpha-cyanoacrylate biological glue (2.25 ± 0.05 N). Blood compatibility tests revealed that the glue had outstanding blood compatibility. Further, cytotoxicity test and systemic acute toxicity test both showed that the glue was without cytotoxicity and not toxic to the body. Conclusions: The Gel/SS/CMCS tissue glue we prepared at low cost had excellent biocompatibility and structural characteristics. It could be a better candidate for tissue engineering in biomedical applications applied in clinical practice to promote skin wound healing and to further reduce the formation of skin wound scars.


1996 ◽  
Vol 33 (6) ◽  
pp. 181-187 ◽  
Author(s):  
Jana Zagorc-Koncan

In recent years many waterways in Slovenia have been subjected to an increased loading with pesticides due to intensification of agriculture. The most widely used herbicides are atrazine and alachlor and they were detected in some rivers and even in ground water. Therefore the effects of atrazine and alachlor on selfpurification processes were investigated. The basic selfpurification processes studied were biodegradation of organic substances and photosynthesis and growth of algae. The inhibiting effect of pesticides on the process of biodegradation of organic pollutants was evaluated by the use of laboratory river model and mathematical modelling. The harmful impacts of pesticides on aquatic autotrophic organisms were assessed by measurement of net assimilation inhibition (24-h acute toxicity test) as well as growth inhibition - chlorophyll- a content (72-h chronic toxicity test) of algae Scenedesmus subspicatus. The results obtained demonstrate that atrazine and alachlor in concentrations found in our rivers have practically no effect on biodegrading heterotrophic organisms, while their adverse effect on algae is quite considerable.


2020 ◽  
Vol 20 (14) ◽  
pp. 1375-1388 ◽  
Author(s):  
Patnala Ganga Raju Achary

The scientists, and the researchers around the globe generate tremendous amount of information everyday; for instance, so far more than 74 million molecules are registered in Chemical Abstract Services. According to a recent study, at present we have around 1060 molecules, which are classified as new drug-like molecules. The library of such molecules is now considered as ‘dark chemical space’ or ‘dark chemistry.’ Now, in order to explore such hidden molecules scientifically, a good number of live and updated databases (protein, cell, tissues, structure, drugs, etc.) are available today. The synchronization of the three different sciences: ‘genomics’, proteomics and ‘in-silico simulation’ will revolutionize the process of drug discovery. The screening of a sizable number of drugs like molecules is a challenge and it must be treated in an efficient manner. Virtual screening (VS) is an important computational tool in the drug discovery process; however, experimental verification of the drugs also equally important for the drug development process. The quantitative structure-activity relationship (QSAR) analysis is one of the machine learning technique, which is extensively used in VS techniques. QSAR is well-known for its high and fast throughput screening with a satisfactory hit rate. The QSAR model building involves (i) chemo-genomics data collection from a database or literature (ii) Calculation of right descriptors from molecular representation (iii) establishing a relationship (model) between biological activity and the selected descriptors (iv) application of QSAR model to predict the biological property for the molecules. All the hits obtained by the VS technique needs to be experimentally verified. The present mini-review highlights: the web-based machine learning tools, the role of QSAR in VS techniques, successful applications of QSAR based VS leading to the drug discovery and advantages and challenges of QSAR.


2021 ◽  
Vol 223 ◽  
pp. 112585
Author(s):  
Ioanna Katsiadaki ◽  
Tim Ellis ◽  
Linda Andersen ◽  
Philipp Antczak ◽  
Ellen Blaker ◽  
...  

2020 ◽  
Vol 41 (S1) ◽  
pp. s521-s522
Author(s):  
Debarka Sengupta ◽  
Vaibhav Singh ◽  
Seema Singh ◽  
Dinesh Tewari ◽  
Mudit Kapoor ◽  
...  

Background: The rising trend of antibiotic resistance imposes a heavy burden on healthcare both clinically and economically (US$55 billion), with 23,000 estimated annual deaths in the United States as well as increased length of stay and morbidity. Machine-learning–based methods have, of late, been used for leveraging patient’s clinical history and demographic information to predict antimicrobial resistance. We developed a machine-learning model ensemble that maximizes the accuracy of such a drug-sensitivity versus resistivity classification system compared to the existing best-practice methods. Methods: We first performed a comprehensive analysis of the association between infecting bacterial species and patient factors, including patient demographics, comorbidities, and certain healthcare-specific features. We leveraged the predictable nature of these complex associations to infer patient-specific antibiotic sensitivities. Various base-learners, including k-NN (k-nearest neighbors) and gradient boosting machine (GBM), were used to train an ensemble model for confident prediction of antimicrobial susceptibilities. Base learner selection and model performance evaluation was performed carefully using a variety of standard metrics, namely accuracy, precision, recall, F1 score, and Cohen &kappa;. Results: For validating the performance on MIMIC-III database harboring deidentified clinical data of 53,423 distinct patient admissions between 2001 and 2012, in the intensive care units (ICUs) of the Beth Israel Deaconess Medical Center in Boston, Massachusetts. From ~11,000 positive cultures, we used 4 major specimen types namely urine, sputum, blood, and pus swab for evaluation of the model performance. Figure 1 shows the receiver operating characteristic (ROC) curves obtained for bloodstream infection cases upon model building and prediction on 70:30 split of the data. We received area under the curve (AUC) values of 0.88, 0.92, 0.92, and 0.94 for urine, sputum, blood, and pus swab samples, respectively. Figure 2 shows the comparative performance of our proposed method as well as some off-the-shelf classification algorithms. Conclusions: Highly accurate, patient-specific predictive antibiogram (PSPA) data can aid clinicians significantly in antibiotic recommendation in ICU, thereby accelerating patient recovery and curbing antimicrobial resistance.Funding: This study was supported by Circle of Life Healthcare Pvt. Ltd.Disclosures: None


Author(s):  
Jonas Austerjost ◽  
Robert Söldner ◽  
Christoffer Edlund ◽  
Johan Trygg ◽  
David Pollard ◽  
...  

Machine vision is a powerful technology that has become increasingly popular and accurate during the last decade due to rapid advances in the field of machine learning. The majority of machine vision applications are currently found in consumer electronics, automotive applications, and quality control, yet the potential for bioprocessing applications is tremendous. For instance, detecting and controlling foam emergence is important for all upstream bioprocesses, but the lack of robust foam sensing often leads to batch failures from foam-outs or overaddition of antifoam agents. Here, we report a new low-cost, flexible, and reliable foam sensor concept for bioreactor applications. The concept applies convolutional neural networks (CNNs), a state-of-the-art machine learning system for image processing. The implemented method shows high accuracy for both binary foam detection (foam/no foam) and fine-grained classification of foam levels.


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