Patrícia R. Oliveira

Bio: Patrícia R. Oliveira is an academic researcher from University of São Paulo. The author has contributed to research in topics: Artificial neural network & Cluster analysis. The author has an hindex of 9, co-authored 31 publications receiving 448 citations. Previous affiliations of Patrícia R. Oliveira include Spanish National Research Council.

Machine learning techniques and drug design.

Abstract: The interest in the application of machine learning techniques (MLT) as drug design tools is growing in the last decades. The reason for this is related to the fact that the drug design is very complex and requires the use of hybrid techniques. A brief review of some MLT such as self-organizing maps, multilayer perceptron, bayesian neural networks, counter-propagation neural network and support vector machines is described in this paper. A comparison between the performance of the described methods and some classical statistical methods (such as partial least squares and multiple linear regression) shows that MLT have significant advantages. Nowadays, the number of studies in medicinal chemistry that employ these techniques has considerably increased, in particular the use of support vector machines. The state of the art and the future trends of MLT applications encompass the use of these techniques to construct more reliable QSAR models. The models obtained from MLT can be used in virtual screening studies as well as filters to develop/discovery new chemicals. An important challenge in the drug design field is the prediction of pharmacokinetic and toxicity properties, which can avoid failures in the clinical phases. Therefore, this review provides a critical point of view on the main MLT and shows their potential ability as a valuable tool in drug design.

Applying machine learning techniques for ADME-Tox prediction: a review.

Abstract: Introduction: Pharmacokinetics involves the study of absorption, distribution, metabolism, excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safety were considered some of the major causes of clinical failures in the development of new chemical entities. In this context, machine learning (ML) techniques have been often used in ADME-Tox studies due to the existence of compounds with known pharmacokinetic properties available for generating predictive models.Areas covered: This review examines the growth in the use of some ML techniques in ADME-Tox studies, in particular supervised and unsupervised techniques. Also, some critical points (e.g., size of the data set and type of output variable) must be considered during the generation of models that relate ADME-Tox properties and biological activity.Expert opinion: ML techniques have been successfully employed in pharmacokinetic studies, help...

Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges.

Abstract: Medicinal chemistry projects involve some steps aiming to develop a new drug, such as the analysis of biological targets related to a given disease, the discovery and the development of drug candidates for these targets, performing parallel biological tests to validate the drug effectiveness and side effects. Approaches as quantitative study of activity-structure relationships (QSAR) involve the construction of predictive models that relate a set of descriptors of a chemical compound series and its biological activities with respect to one or more targets in the human body. Datasets used to perform QSAR analyses are generally characterized by a small number of samples and this makes them more complex to build accurate predictive models. In this context, transfer and multi-task learning techniques are very suitable since they take information from other QSAR models to the same biological target, reducing efforts and costs for generating new chemical compounds. Therefore, this review will present the main features of transfer and multi-task learning studies, as well as some applications and its potentiality in drug design projects.

Molecular basis for the improvement in muscle metaboreflex and mechanoreflex control in exercise-trained humans with chronic heart failure

Abstract: Previous studies have demonstrated that muscle mechanoreflex and metaboreflex controls are altered in heart failure (HF), which seems to be due to changes in cyclooxygenase (COX) pathway and change...

Advances with support vector machines for novel drug discovery

Abstract: INTRODUCTION Novel drug discovery remains an enormous challenge, with various computer-aided drug design (CADD) approaches having been widely employed for this purpose. CADD, specifically the commonly used support vector machines (SVMs), can employ machine learning techniques. SVMs and their variations offer numerous drug discovery applications, which range from the classification of substances (as active or inactive) to the construction of regression models and the ranking/virtual screening of databased compounds. Areas covered: Herein, the authors consider some of the applications of SVMs in medicinal chemistry, illustrating their main advantages and disadvantages, as well as trends in their utilization, via the available published literature. The aim of this review is to provide an up-to-date review of the recent applications of SVMs in drug discovery as described by the literature, thereby highlighting their strengths, weaknesses, and future challenges. Expert opinion: Techniques based on SVMs are considered as powerful approaches in early drug discovery. The ability of SVMs to classify active or inactive compounds has enabled the prioritization of substances for virtual screening. Indeed, one of the main advantages of SVMs is related to their potential in the analysis of nonlinear problems. However, despite successes in employing SVMs, the challenges of improving accuracy remain.

Learning from class-imbalanced data

Abstract: 527 articles related to imbalanced data and rare events are reviewed.Viewing reviewed papers from both technical and practical perspectives.Summarizing existing methods and corresponding statistics by a new taxonomy idea.Categorizing 162 application papers into 13 domains and giving introduction.Some opening questions are discussed at the end of this manuscript. Rare events, especially those that could potentially negatively impact society, often require humans decision-making responses. Detecting rare events can be viewed as a prediction task in data mining and machine learning communities. As these events are rarely observed in daily life, the prediction task suffers from a lack of balanced data. In this paper, we provide an in depth review of rare event detection from an imbalanced learning perspective. Five hundred and seventeen related papers that have been published in the past decade were collected for the study. The initial statistics suggested that rare events detection and imbalanced learning are concerned across a wide range of research areas from management science to engineering. We reviewed all collected papers from both a technical and a practical point of view. Modeling methods discussed include techniques such as data preprocessing, classification algorithms and model evaluation. For applications, we first provide a comprehensive taxonomy of the existing application domains of imbalanced learning, and then we detail the applications for each category. Finally, some suggestions from the reviewed papers are incorporated with our experiences and judgments to offer further research directions for the imbalanced learning and rare event detection fields.

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Abstract: Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides opportunities for the discovery and development of innovative drugs. Various machine learning approaches have recently (re)emerged, some of which may be considered instances of domain-specific AI which have been successfully employed for drug discovery and design. This review provides a comprehensive portrayal of these machine learning techniques and of their applications in medicinal chemistry. After introducing the basic principles, alongside some application notes, of the various machine learning algorithms, the current state-of-the art of AI-assisted pharmaceutical discovery is discussed, including applications in structure- and ligand-based virtual screening, de novo drug design, physicochemical and pharmacokinetic property prediction, drug repurposing, and related aspects. Finally, several challenges and limitations of the current methods are summarized, with a view to potential future directions for AI-assisted drug discovery and design.

Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases.

Abstract: The identification of interactions between drugs/compounds and their targets is crucial for the development of new drugs. In vitro screening experiments (i.e. bioassays) are frequently used for this purpose; however, experimental approaches are insufficient to explore novel drug-target interactions, mainly because of feasibility problems, as they are labour intensive, costly and time consuming. A computational field known as 'virtual screening' (VS) has emerged in the past decades to aid experimental drug discovery studies by statistically estimating unknown bio-interactions between compounds and biological targets. These methods use the physico-chemical and structural properties of compounds and/or target proteins along with the experimentally verified bio-interaction information to generate predictive models. Lately, sophisticated machine learning techniques are applied in VS to elevate the predictive performance. The objective of this study is to examine and discuss the recent applications of machine learning techniques in VS, including deep learning, which became highly popular after giving rise to epochal developments in the fields of computer vision and natural language processing. The past 3 years have witnessed an unprecedented amount of research studies considering the application of deep learning in biomedicine, including computational drug discovery. In this review, we first describe the main instruments of VS methods, including compound and protein features (i.e. representations and descriptors), frequently used libraries and toolkits for VS, bioactivity databases and gold-standard data sets for system training and benchmarking. We subsequently review recent VS studies with a strong emphasis on deep learning applications. Finally, we discuss the present state of the field, including the current challenges and suggest future directions. We believe that this survey will provide insight to the researchers working in the field of computational drug discovery in terms of comprehending and developing novel bio-prediction methods.

Principal Manifolds for Data Visualization and Dimension Reduction

Abstract: The book is meant to be useful for practitioners in applied data analysis in life sciences, engineering, physics and chemistry; it will also be valuable to PhD ...

Plenary lecture VIII: toward physics of the mind: concepts, emotions, consciousness, and symbols

Abstract: Recent advances in mathematics, cognitive science, and neurobiology are bringing us close to physical theory of the mind. We can describe mathematically concepts, emotions, instincts, imaginations, intuitions. All of these are inseparable from perception and cognition. These, in turn, are related to inverse scattering: we infer properties of the world from scattered light and sound waves. I first explain a scheme for reducing combinatorial complexity often encountered in the past attempts at designing "intelligent systems," and then briefly discuss engineering applications (data mining, fusion, financial predictions, Internet search engines); and present results demonstrating orders of magnitude improvement in classical detection and tracking in noise. The last part of the talk moves to future research directions: roles of the beautiful, music, sublime in the mind, cognition, consciousness, and evolution. The current "East vs. West" confrontation turns out related to differences in grammar between English and Arabic. What are the mechanisms of language and cultural evolution? Presented mathematical theory is related to the knowledge instinct, which drives the mind to understand the world. This instinct is even more important than sex or food. This connects computers and the mind, the high and the mundane.