This paper systematically reviews recent advances in artificial intelligence (AI), with a particular focus on machine learning (ML), across the entire drug discovery pipeline. Due to the inherent complexity, escalating costs, prolonged timelines, and high failure rates of traditional drug discovery methods, there is a critical need to comprehensively understand how AI/ML can be effectively integrated throughout the full process. Currently available literature reviews often narrowly focus on specific phases or methodologies, neglecting the dependence between key stages such as target identification, hit screening, and lead optimization. To bridge this gap, our review provides a detailed and holistic analysis of AI/ML applications across these core phases, highlighting significant methodological advances and their impacts at each stage. We further illustrate the practical impact of these techniques through an in-depth case study focused on hyperuricemia, gout arthritis, and hyperuricemic nephropathy, highlighting real-world successes in molecular target identification and therapeutic candidate discovery. Additionally, we discuss significant challenges facing AI/ML in drug discovery a
The aim of this study is to look at predicting whether a person will complete a drug and alcohol rehabilitation program and the number of times a person attends. The study is based on demographic data obtained from Substance Abuse and Mental Health Services Administration (SAMHSA) from both admissions and discharge data from drug and alcohol rehabilitation centers in Oklahoma. Demographic data is highly categorical which led to binary encoding being used and various fairness measures being utilized to mitigate bias of nine demographic variables. Kernel methods such as linear, polynomial, sigmoid, and radial basis functions were compared using support vector machines at various parameter ranges to find the optimal values. These were then compared to methods such as decision trees, random forests, and neural networks. Synthetic Minority Oversampling Technique Nominal (SMOTEN) for categorical data was used to balance the data with imputation for missing data. The nine bias variables were then intersectionalized to mitigate bias and the dual and triple interactions were integrated to use the probabilities to look at worst case ratio fairness mitigation. Disparate Impact, Statistical Pa
Adverse drug reactions considerably impact patient outcomes and healthcare costs in cancer therapy. Using artificial intelligence to predict adverse drug reactions in real time could revolutionize oncology treatment. This study aims to assess the performance of artificial intelligence models in predicting adverse drug reactions in patients with cancer. This is the first systematic review and meta-analysis. Scopus, PubMed, IEEE Xplore, and ACM Digital Library databases were searched for studies in English, French, and Arabic from January 1, 2018, to August 20, 2023. The inclusion criteria were: (1) peer-reviewed research articles; (2) use of artificial intelligence algorithms (machine learning, deep learning, knowledge graphs); (3) study aimed to predict adverse drug reactions (cardiotoxicity, neutropenia, nephrotoxicity, hepatotoxicity); (4) study was on cancer patients. The data were extracted and evaluated by three reviewers for study quality. Of the 332 screened articles, 17 studies (5%) involving 93,248 oncology patients from 17 countries were included in the systematic review, of which ten studies synthesized the meta-analysis. A random-effects model was created to pool the se
Clinical trials are an indispensable part of the drug development process, bridging the gap between basic research and clinical application. During the development of new drugs, clinical trials are used not only to evaluate the safety and efficacy of the drug but also to explore its dosage, treatment regimens, and potential side effects. This review discusses the various stages of clinical trials, including Phase I (safety assessment), Phase II (preliminary efficacy evaluation), Phase III (large-scale validation), and Phase IV (post-marketing surveillance), highlighting the characteristics of each phase and their interrelationships. Additionally, the paper addresses the major challenges encountered in clinical trials, such as ethical issues, subject recruitment difficulties, diversity and representativeness concerns, and proposes strategies for overcoming these challenges. With the advancement of technology, innovative technologies such as artificial intelligence, big data, and digitalization are gradually transforming clinical trial design and implementation, improving trial efficiency and data quality. The article also looks forward to the future of clinical trials, particularly
Sentiment analysis has become increasingly important in healthcare, especially in the biomedical and pharmaceutical fields. The data generated by the general public on the effectiveness, side effects, and adverse drug reactions are goldmines for different agencies and medicine producers to understand the concerns and reactions of people. Despite the challenge of obtaining datasets on drug-related problems, sentiment analysis on this topic would be a significant boon to the field. This project proposes a drug review classification system that classifies user reviews on a particular drug into different classes, such as positive, negative, and neutral. This approach uses a dataset that is collected from publicly available sources containing drug reviews, such as drugs.com. The collected data is manually labeled and verified manually to ensure that the labels are correct. Three pre-trained language models, such as BERT, SciBERT, and BioBERT, are used to obtain embeddings, which were later used as features to different machine learning classifiers such as decision trees, support vector machines, random forests, and also deep learning algorithms such as recurrent neural networks. The per
The paper proposes a novel approach towards identification of alcohol and drug induced people, through the use of a wearable bracelet.As alcohol and drug induced human people are in an unconscious state of mind, they need external help from the surroundings.With proposed Bracelet system we can identify the alcohol and drug indused people and warning trigger message is sent to their care takers. There is a definite relationship between an individual's Blood Alcohol Content (BAC) and Pulse Rate to identify the alcohol or drug consumed person .This relationship of pulse rate with BAC is sensed by piezoelectric sensor and warning system is developed as a Bracelet device . The viability of the Bracelet is verified by Simulating a Database of 199 People's BAC and Pulse Rate Features and classification is done among the Alcohol Induced and Normal People. For classification,Ensemble Boosted Tree Algorithm is used which is having 81.9% accuracy in decision.
It is speculated that there might be some linkage between interstellar aldehydes and their corresponding alcohols. Here, an observational study and astrochemical modeling are coupled together to illustrate the connection between them. The ALMA Cycle 4 data of a hot molecular core, G10.47+0.03 is utilized for this study. Various aldehydes (acetaldehyde, propanal, and glycolaldehyde), alcohols (methanol and ethylene glycol), and a ketone (acetone) are identified in this source. The excitation temperatures and the column densities of these species were derived via the rotation diagram method assuming LTE conditions. An extensive investigation is carried out to understand the formation of these species. Six pairs of aldehyde-alcohol: i) methanal and methanol; ii) ethanal and ethanol; iii) propanal and 1-propanol; iv) propenal and allyl alcohol; v) propynal and propargyl alcohol; vi) glycolaldehyde and ethylene glycol; vii) along with one pair of ketone-alcohol (acetone and isopropanol) and viii) ketene-alcohol (ethenone and vinyl alcohol) are considered for this study. Two successive hydrogenation reactions in the ice phase are examined to form these alcohols from aldehydes, ketone, an
In the context of clinical research, computational models have received increasing attention over the past decades. In this systematic review, we aimed to provide an overview of the role of so-called in silico clinical trials (ISCTs) in medical applications. Exemplary for the broad field of clinical medicine, we focused on in silico (IS) methods applied in drug development, sometimes also referred to as model informed drug development (MIDD). We searched PubMed and ClinicalTrials.gov for published articles and registered clinical trials related to ISCTs. We identified 202 articles and 48 trials, and of these, 76 articles and 19 trials were directly linked to drug development. We extracted information from all 202 articles and 48 clinical trials and conducted a more detailed review of the methods used in the 76 articles that are connected to drug development. Regarding application, most articles and trials focused on cancer and imaging-related research while rare and pediatric diseases were only addressed in 14 articles and 5 trials, respectively. While some models were informed combining mechanistic knowledge with clinical or preclinical (in-vivo or in-vitro) data, the majority of
In recent decades, traditional drug research and development have been facing challenges such as high cost, long timelines, and high risks. To address these issues, many computational approaches have been suggested for predicting the relationship between drugs and diseases through drug repositioning, aiming to reduce the cost, development cycle, and risks associated with developing new drugs. Researchers have explored different computational methods to predict drug-disease associations, including drug side effects-disease associations, drug-target associations, and miRNAdisease associations. In this comprehensive review, we focus on recent advances in predicting drug-disease association methods for drug repositioning. We first categorize these methods into several groups, including neural network-based algorithms, matrixbased algorithms, recommendation algorithms, link-based reasoning algorithms, and text mining and semantic reasoning. Then, we compare the prediction performance of existing drug-disease association prediction algorithms. Lastly, we delve into the present challenges and future prospects concerning drug-disease associations.
The role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction (DTI) datasets collected in different studies often exhibit limited overlap, creating data overlap sparsity. Thus, data curation becomes difficult, negatively impacting downstream research investigations in high-throughput screening, polypharmacy, and drug combination. We propose xImagand-DKI, a novel SMILES/Protein-to-Pharmacokinetic/DTI (SP2PKDTI) diffusion model capable of generating an array of PK and DTI target properties conditioned on SMILES and protein inputs that exhibit data overlap sparsity. We infuse additional molecular and genomic domain knowledge from the Gene Ontology (GO) and molecular fingerprints to further improve our model performance. We show that xImagand-DKI-generated synthetic PK data closely resemble real data univariate and bivariate distributions, and can adequately fill in gaps among PK and DTI datasets. As such, xImagand-DKI is a promising solution for data overlap sparsity and may improve performance for downstream drug discovery research tasks. Code
The Russian Drug Reaction Corpus (RuDReC) is a new partially annotated corpus of consumer reviews in Russian about pharmaceutical products for the detection of health-related named entities and the effectiveness of pharmaceutical products. The corpus itself consists of two parts, the raw one and the labelled one. The raw part includes 1.4 million health-related user-generated texts collected from various Internet sources, including social media. The labelled part contains 500 consumer reviews about drug therapy with drug- and disease-related information. Labels for sentences include health-related issues or their absence. The sentences with one are additionally labelled at the expression level for identification of fine-grained subtypes such as drug classes and drug forms, drug indications, and drug reactions. Further, we present a baseline model for named entity recognition (NER) and multi-label sentence classification tasks on this corpus. The macro F1 score of 74.85% in the NER task was achieved by our RuDR-BERT model. For the sentence classification task, our model achieves the macro F1 score of 68.82% gaining 7.47% over the score of BERT model trained on Russian data. We make
Despite considerable progress in genome- and proteome-based high-throughput screening methods and in rational drug design, the increase in approved drugs in the past decade did not match the increase of drug development costs. Network description and analysis not only give a systems-level understanding of drug action and disease complexity, but can also help to improve the efficiency of drug design. We give a comprehensive assessment of the analytical tools of network topology and dynamics. The state-of-the-art use of chemical similarity, protein structure, protein-protein interaction, signaling, genetic interaction and metabolic networks in the discovery of drug targets is summarized. We propose that network targeting follows two basic strategies. The central hit strategy selectively targets central nodes/edges of the flexible networks of infectious agents or cancer cells to kill them. The network influence strategy works against other diseases, where an efficient reconfiguration of rigid networks needs to be achieved by targeting the neighbors of central nodes or edges. It is shown how network techniques can help in the identification of single-target, edgetic, multi-target and a
Longer timelines and lower success rates of drug candidates limit the productivity of clinical trials in the pharmaceutical industry. Promising de novo drug design techniques help solve this by exploring a broader chemical space, efficiently generating new molecules, and providing improved therapies. However, optimizing for molecular characteristics found in approved oral drugs remains a challenge, limiting de novo usage. In this work, we propose NovoMol, a novel de novo method using recurrent neural networks to mass-generate drug molecules with high oral bioavailability, increasing clinical trial time efficiency. Molecules were optimized for desirable traits and ranked using the quantitative estimate of drug-likeness (QED). Generated molecules meeting QED's oral bioavailability threshold were used to retrain the neural network, and, after five training cycles, 76% of generated molecules passed this strict threshold and 96% passed the traditionally used Lipinski's Rule of Five. The trained model was then used to generate specific drug candidates for the cancer-related PDGFRα receptor and 44% of generated candidates had better binding affinity than the current state-of-the-art drug,
This review systematically examines the progression of the You Only Look Once (YOLO) object detection algorithms from YOLOv1 to the recently unveiled YOLOv12. Employing a reverse chronological analysis, this study examines the advancements introduced by YOLO algorithms, beginning with YOLOv12 and progressing through YOLO11 (or YOLOv11), YOLOv10, YOLOv9, YOLOv8, and subsequent versions to explore each version's contributions to enhancing speed, detection accuracy, and computational efficiency in real-time object detection. Additionally, this study reviews the alternative versions derived from YOLO architectural advancements of YOLO-NAS, YOLO-X, YOLO-R, DAMO-YOLO, and Gold-YOLO. Moreover, the study highlights the transformative impact of YOLO models across five critical application areas: autonomous vehicles and traffic safety, healthcare and medical imaging, industrial manufacturing, surveillance and security, and agriculture. By detailing the incremental technological advancements in subsequent YOLO versions, this review chronicles the evolution of YOLO, and discusses the challenges and limitations in each of the earlier versions. The evolution signifies a path towards integrating
Drug discovery and development is a complex and costly process. Machine learning approaches are being investigated to help improve the effectiveness and speed of multiple stages of the drug discovery pipeline. Of these, those that use Knowledge Graphs (KG) have promise in many tasks, including drug repurposing, drug toxicity prediction and target gene-disease prioritisation. In a drug discovery KG, crucial elements including genes, diseases and drugs are represented as entities, whilst relationships between them indicate an interaction. However, to construct high-quality KGs, suitable data is required. In this review, we detail publicly available sources suitable for use in constructing drug discovery focused KGs. We aim to help guide machine learning and KG practitioners who are interested in applying new techniques to the drug discovery field, but who may be unfamiliar with the relevant data sources. The datasets are selected via strict criteria, categorised according to the primary type of information contained within and are considered based upon what information could be extracted to build a KG. We then present a comparative analysis of existing public drug discovery KGs and a
Sentiment Analysis is an important algorithm in Natural Language Processing which is used to detect sentiment within some text. In our project, we had chosen to work on analyzing reviews of various drugs which have been reviewed in form of texts and have also been given a rating on a scale from 1-10. We had obtained this data set from the UCI machine learning repository which had 2 data sets: train and test (split as 75-25\%). We had split the number rating for the drug into three classes in general: positive (7-10), negative (1-4) or neutral(4-7). There are multiple reviews for the drugs that belong to a similar condition and we decided to investigate how the reviews for different conditions use different words impact the ratings of the drugs. Our intention was mainly to implement supervised machine learning classification algorithms that predict the class of the rating using the textual review. We had primarily implemented different embeddings such as Term Frequency Inverse Document Frequency (TFIDF) and the Count Vectors (CV). We had trained models on the most popular conditions such as "Birth Control", "Depression" and "Pain" within the data set and obtained good results while
Plantar pressure measurement, or pedobarography, is an essential tool for analyzing human motion in healthy individuals and patients. Across the reviewed literature, sensor insoles are motivated as wearable, mobile solutions for assessing pressure distribution in applications including diabetic foot monitoring, rehabilitation guidance, assistive device control, and sports performance analysis. This review evaluates the current state of the art with particular attention to sensor technologies, sensor quantity and placement, participant cohorts, and reference standards. The focus lies on original works with innovative designs, preferably supported by ambulation experiments. The modalities covered include resistive, capacitive, inductive, piezoelectric, triboelectric, and optical sensing approaches. We identify a lack of proper sensor calibration, gait-based verification, and human study validation, and propose a gold standard based on testing machines and instrumented treadmills to ensure comparability across studies. The bidirectional interaction between insole insertion and foot-sole mechanics is examined, with tissue stiffness identified as a key source of uncertainty in sensor si
Non-invasive continuous alcohol monitoring has potential applications in both population research and in clinical management of acute alcohol intoxication or chronic alcoholism. Current wearable monitors based on transdermal alcohol content (TAC) sensing are relatively bulky and have limited quantification accuracy. Here we describe the development of a discreet wearable transdermal alcohol (TAC) sensor in the form of a wristband or armband. This novel sensor can detect vapor-phase alcohol in perspiration from 0.09 ppm (equivalent to 0.09 mg/dL sweat alcohol concentration at 25 °C under Henry's Law equilibrium) to over 500 ppm at one-minute time resolution. The TAC sensor is powered by a 110 mAh lithium battery that lasts for over 7 days. In addition, the sensor can function as a medical "internet-of-things" (IoT) device by connecting to an Android smartphone gateway via Bluetooth Low Energy (BLE) and upload data to a cloud informatics system. Such wearable IoT sensors may enable large-scale alcohol-related research and personalized management. We also present evidence suggesting a hypothesis that perspiration rate is the dominant factor leading to TAC measurement variabilities, wh
This paper explores whether the use of drug reviews and social media could be leveraged as potential alternative sources for pharmacovigilance of adverse drug reactions (ADRs). We examined the performance of BERT alongside two variants that are trained on biomedical papers, BioBERT7, and clinical notes, Clinical BERT8. A variety of 8 different BERT models were fine-tuned and compared across three different tasks in order to evaluate their relative performance to one another in the ADR tasks. The tasks include sentiment classification of drug reviews, presence of ADR in twitter postings, and named entity recognition of ADRs in twitter postings. BERT demonstrates its flexibility with high performance across all three different pharmacovigilance related tasks.
This paper reviews the current progress in applying machine learning (ML) tools to solve NP-hard combinatorial optimization problems, with a focus on routing problems such as the traveling salesman problem (TSP) and the vehicle routing problem (VRP). Due to the inherent complexity of these problems, exact algorithms often require excessive computational time to find optimal solutions, while heuristics can only provide approximate solutions without guaranteeing optimality. With the recent success of machine learning models, there is a growing trend in proposing and implementing diverse ML techniques to enhance the resolution of these challenging routing problems. We propose a taxonomy categorizing ML-based routing methods into construction-based and improvement-based approaches, highlighting their applicability to various problem characteristics. This review aims to integrate traditional OR methods with state-of-the-art ML techniques, providing a structured framework to guide future research and address emerging VRP variants.