AllerBase: a comprehensive allergen knowledgebase.

Database URL: http://bioinfo.net.in/AllerBase/Home.html.

Identification of ligand binding pockets on nuclear receptors by machine learning methods.

Nuclear receptors constitute a super family of protein hormones that serve as transcription factors. They typically reside in the cytosol and, after ligand binding, migrate to the nucleus to exert their biological action. Ligands are lipophilic, small molecules including retinoids, steroids, thyroxine, and vitamin D. Nuclear receptors being important regulators of gene expression, constitute 13% of proteins targeted by various drugs. Thus it becomes important to identify the ligand binding pockets on these proteins. Support Vector Machine (SVM) classifier was built to identify nuclear receptor ligand binding pockets. Positive dataset consisted of the ligand binding pockets of known nuclear receptor-ligand complex structures. Negative dataset consisted of ligand binding pockets of proteins other than nuclear receptors and nonligand binding pockets of nuclear receptors. SVM model yielded a 10 fold cross-validation accuracy of 96% using linear kernel. Also, it is helpful to find out the class of nuclear receptor in order to design a "class-specific" drug. In case of the multiclass nuclear receptor dataset comprising of nuclear receptors belonging to three different classes, SVM model for classification yielded an average 10-fold cross validation accuracy of 92 % for this dataset. SVM algorithm identifies and classifies nuclear receptor binding pockets with excellent accuracy. Top ranked features indicate the hydrophobic nature of ligand binding pocket of nuclear receptors. Conserved Leucine and phenylalanine residues form a distinguishing feature of these binding pockets. Along-with identification of NR binding pockets, important top ranked features are listed which would be useful in screening of possible drug molecules with NRs as molecular targets.

Hybrid biogeography based simultaneous feature selection and MHC class I peptide binding prediction using support vector machines and random forests.

Accurate detection of peptides binding to specific Major Histocompatibility Complex Class I (MHC-I) molecules is extremely important for understanding the underlying process of the immune system, as well as for effective vaccine design and developing immunotherapies. Development of learning algorithms and their application for binding predictions have thus speeded up the state-of-the-art in immunological research, in a cost-effective manner. In this work, we propose the application of a hybrid filter-wrapper algorithm employing concepts from the recently developed biogeography based optimization algorithm, in conjunction with SVM and Random Forests for identification of MHC-I binding peptides. In the process, we demonstrate the effectiveness of this evolutionary technique, coupled with weighted heuristics, for the construction of improved prediction models. The experiments have been carried out for the CoEPrA competition datasets (accessible online at: http://www.coepra.org) and the results show a marked improvement over the winner results in some situations and comparably good with regard to others .We thus hope to initiate further research on the application of this new bio-inspired methodology for immunological research.

Defensinpred: defensin and defensin types prediction server.

Defensins are considered to play an important role in the innate immune system of virtually all life forms, from insects and plants to amphibians and mammals. They are classified into alpha, beta and theta-defensins. Fast and accurate computational prediction of defensin and defensin types will help in annotating unidentified defensin novel peptides. Identified defensins, owing to their small length and potent antimicrobial activity can be used effectively for development of new clinically applicable antibiotics. Thus predicting the defensin candidates will aid in accurate identification of novel peptide drugs. Support vector machines prediction model accuracy was 99% for defensin and defensin types. The results indicate that it is most accurate and efficient prediction method for defensin peptides. User friendly defensin web server is provided at www.defensinpred.cdac.in for the benefit of scientific community.

ClassAMP: a prediction tool for classification of antimicrobial peptides.

Antimicrobial peptides (AMPs) are gaining popularity as anti-infective agents. Information on sequence features that contribute to target specificity of AMPs will aid in accelerating drug discovery programs involving them. In this study, an algorithm called ClassAMP using Random Forests (RFs) and Support Vector Machines (SVMs) has been developed to predict the propensity of a protein sequence to have antibacterial, antifungal, or antiviral activity. ClassAMP is available at http://www.bicnirrh.res.in/classamp/.

SVM prediction of ligand-binding sites in bacterial lipoproteins employing shape and physio-chemical descriptors.

Bacterial lipoproteins play critical roles in various physiological processes including the maintenance of pathogenicity and numbers of them are being considered as potential candidates for generating novel vaccines. In this work, we put forth an algorithm to identify and predict ligand-binding sites in bacterial lipoproteins. The method uses three types of pocket descriptors, namely fpocket descriptors, 3D Zernike descriptors and shell descriptors, and combines them with Support Vector Machine (SVM) method for the classification. The three types of descriptors represent shape-based properties of the pocket as well as its local physio-chemical features. All three types of descriptors, along with their hybrid combinations are evaluated with SVM and to improve classification performance, WEKA-InfoGain feature selection is applied. Results obtained in the study show that the classifier successfully differentiates between ligand-binding and non-binding pockets. For the combination of three types of descriptors, 10 fold cross-validation accuracy of 86.83% is obtained for training while the selected model achieved test Matthews Correlation Coefficient (MCC) of 0.534. Individually or in combination with new and existing methods, our model can be a very useful tool for the prediction of potential ligand-binding sites in bacterial lipoproteins.

CAMP: a useful resource for research on antimicrobial peptides.

Antimicrobial peptides (AMPs) are gaining popularity as better substitute to antibiotics. These peptides are shown to be active against several bacteria, fungi, viruses, protozoa and cancerous cells. Understanding the role of primary structure of AMPs in their specificity and activity is essential for their rational design as drugs. Collection of Anti-Microbial Peptides (CAMP) is a free online database that has been developed for advancement of the present understanding on antimicrobial peptides. It is manually curated and currently holds 3782 antimicrobial sequences. These sequences are divided into experimentally validated (patents and non-patents: 2766) and predicted (1016) datasets based on their reference literature. Information like source organism, activity (MIC values), reference literature, target and non-target organisms of AMPs are captured in the database. The experimentally validated dataset has been further used to develop prediction tools for AMPs based on the machine learning algorithms like Random Forests (RF), Support Vector Machines (SVM) and Discriminant Analysis (DA). The prediction models gave accuracies of 93.2% (RF), 91.5% (SVM) and 87.5% (DA) on the test datasets. The prediction and sequence analysis tools, including BLAST, are integrated in the database. CAMP will be a useful database for study of sequence-activity and -specificity relationships in AMPs. CAMP is freely available at http://www.bicnirrh.res.in/antimicrobial.

Arterial pulse system: modern methods for traditional Indian medicine.

Ayurveda is one of the most comprehensive healing systems in the world and has classified the body system according to the theory of Tridosha to overcome ailments. Diagnosis similar to the traditional pulse-based method requires a system of clean input signals, and extensive experiments for obtaining classification features. In this paper we briefly describe our system of generating pulse waveforms and use various feature detecting methods to show that an arterial pulse contains typical physiological properties. The beat-to-beat variability is captured using a complex B-spline mother wavelet based peak detection algorithm. We also capture--to our knowledge for the first time--the self-similarity in the physiological signal, and quantifiable chaotic behavior using recurrence plot structures.

Nadi Tarangini: a pulse based diagnostic system.

Ayurveda is a traditional medicine and natural healing system in India. Nadi-Nidan (pulse-based diagnosis) is a prominent method in Ayurveda, and is known to dictate all the salient features of a human body. In this paper, we provide details of our procedure for obtaining the complete spectrum of the nadi pulses as a time series. The system Nadi Tarangini1 contains a diaphragm element equipped with strain gauge, a transmitter cum amplifier, and a digitizer for quantifying analog signal. The system acquires the data with 16-bit accuracy with practically no external electronic or interfering noise. Prior systems for obtaining the nadi pulses have been few and far between, when compared to systems such as ECG. The waveforms obtained with our system have been compared with these other similar equipment developed earlier, and is shown to contain more details. The pulse waveform is also shown to have the desirable variations with respect to age of patients, and the pressure applied at the sensing element. The system is being evaluated by Ayurvedic practitioners as a computer-aided diagnostic tool.

Optimization of media by evolutionary algorithms for production of polyols.

Biotransformation of sucrose-based medium to polyols has been reported for the first time using osmophilic yeast, Hansenula anomala. A new, real coded evolutionary algorithm was developed for optimization of fermentation medium in parallel shake-flask experiments. By iteratively employing the nature-inspired techniques of selection, crossover, and mutation for a fixed number of generations, the algorithm obtains the optimal values of important process variables, namely, inoculum size and sugar, yeast extract, urea, and MgSO4 concentrations. Maximum polyols yield of 76.43% has been achieved. The method is useful for reducing the overall development time to obtain an efficient fermentation process.

Dynamic optimization of fed-batch bioreactors using the ant algorithm.

The ant colony algorithm, mimicking the cooperative search behavior of ants in real life, has been employed for the dynamic optimization of fed-batch bioreactors. To test the capability of this new heuristic algorithm, two well-known and extensively studied systems have been chosen. The algorithm rapidly converges to optimal feed rate profiles, which maximize the overall production of the desired product and the profits in a computationally efficient and robust manner. The optimal profiles evolved are easy to implement in plant operation. The algorithm compares favorably with the other known techniques.

Dynamic optimization of chemical processes using ant colony framework.

Ant colony framework is illustrated by considering dynamic optimization of six important bench marking examples. This new computational tool is simple to implement and can tackle problems with state as well as terminal constraints in a straightforward fashion. It requires fewer grid points to reach the global optimum at relatively very low computational effort. The examples with varying degree of complexities, analyzed here, illustrate its potential for solving a large class of process optimization problems in chemical engineering.

The solution of hollow fiber bioreactor design equations.

A methodology for simplifying the solution procedure for hollow fiber bioreactor design equations has been described. Such a procedure facilitates decoupling of membrane and spongy matrix equations from the tube side equations. The equivalence between the reduced equations and the hemodialyzer problem has been explicitly obtained.