Medicinal plants have been a key component in producing traditional and modern medicines, especially in the field of Ayurveda, an ancient Indian medical system. Producing these medicines and collecting and extracting the right plant is a crucial step due to the visually similar nature of some plants. The extraction of these plants from nonmedicinal plants requires human expert intervention. To solve the issue of accurate plant identification and reduce the need for a human expert in the collection process; employing computer vision methods will be efficient and beneficial. In this paper, we have proposed a model that solves such issues. The proposed model is a custom convolutional neural network (CNN) architecture with 6 convolution layers, max-pooling layers, and dense layers. The model was tested on three different datasets named Indian Medicinal Leaves Image Dataset,MED117 Medicinal Plant Leaf Dataset, and the self-curated dataset by the authors. The proposed model achieved respective accuracies of 99.5%, 98.4%, and 99.7% using various optimizers including Adam, RMSprop, and SGD with momentum.
Activity cliff prediction - identifying positions where small structural changes cause large potency shifts - has been a persistent challenge in computational medicinal chemistry. This work focuses on a parsimonious definition: which small modifications, at which positions, confer the highest probability of an outcome change. Position-level sensitivity is calculated using 25 million matched molecular pairs from 50 ChEMBL targets across six protein families, revealing that two questions have fundamentally different answers. "Which positions vary most?" is answered by scaffold size alone (NDCG@3 = 0.966), requiring no machine learning. "Which are true activity cliffs?" - where small modifications cause disproportionately large effects, as captured by SALI normalization - requires an 11-feature model with 3D pharmacophore context (NDCG@3 = 0.910 vs. 0.839 random), generalizing across all six protein families, novel scaffolds (0.913), and temporal splits (0.878). The model identifies the cliff-prone position first 53% of the time (vs. 27% random - 2x lift), reducing positions a chemist must explore from 3.1 to 2.1 - a 31% reduction in first-round experiments. Predicting which modificat
While drug discovery is vital for human health, the process remains inefficient. Medicinal chemists must navigate a vast protein space to identify target proteins that meet three criteria: physical and functional interactions, therapeutic impact, and docking potential. Prior approaches have provided fragmented support for each criterion, limiting the generation of promising hypotheses for wet-lab experiments. We present HAPPIER, an AI-powered tool that supports hypothesis generation with integrated multi-criteria support for target identification. HAPPIER enables medicinal chemists to 1) efficiently explore and verify proteins in a single integrated graph component showing multi-criteria satisfaction and 2) validate AI suggestions with domain knowledge. These capabilities facilitate iterative cycles of divergent and convergent thinking, essential for hypothesis generation. We evaluated HAPPIER with ten medicinal chemists, finding that it increased the number of high-confidence hypotheses and support for the iterative cycle, and further demonstrated the relationship between engaging in such cycles and confidence in outputs.
Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn MMP-style edits from restricted settings and small models. We propose a variable-to-variable formulation of analog generation and train a foundation model on large-scale MMP transformations (MMPTs) to generate diverse variables conditioned on an input variable. To enable practical control, we develop prompting mechanisms that let the users specify preferred transformation patterns during generation. We further introduce MMPT-RAG, a retrieval-augmented framework that uses external reference analogs as contextual guidance to steer generation and generalize from project-specific series. Experiments on general chemical corpora and patent-specific datasets demonstrate improved diversity, novelty, and controllability, and show that our method recovers realistic analog structures in practical discovery scenarios.
In this article, we propose a novel approach for plant hierarchical taxonomy classification by posing the problem as an open class problem. It is observed that existing methods for medicinal plant classification often fail to perform hierarchical classification and accurately identifying unknown species, limiting their effectiveness in comprehensive plant taxonomy classification. Thus we address the problem of unknown species classification by assigning it best hierarchical labels. We propose a novel method, which integrates DenseNet121, Multi-Scale Self-Attention (MSSA) and cascaded classifiers for hierarchical classification. The approach systematically categorizes medicinal plants at multiple taxonomic levels, from phylum to species, ensuring detailed and precise classification. Using multi scale space attention, the model captures both local and global contextual information from the images, improving the distinction between similar species and the identification of new ones. It uses attention scores to focus on important features across multiple scales. The proposed method provides a solution for hierarchical classification, showcasing superior performance in identifying both
This research work showcases a non-toxic approach to synthesize carbon nanoparticles (CNPs) from various medicinal plants namely Syzygium cumini, Holy basil, Azadirachta indica A, Psidium guajava, Mangifera indica, and Bergera koenigii using microwave approach. The optical, morphological, structural, and functional properties of obtained CNPs from all mentioned sources were investigated using UV-Vis, Scanning electron microscopy (SEM), Fourier transform infrared spectrophotometry (FTIR), dynamic light scattering (DLS), zeta potential tests and X-ray diffraction (XRD). With great water dispersibility, and photostability all the medicinal sources chosen yielded in bright red fluorescent nanoparticles under exposure to UV light, thereby giving a significant peak around 650 nm recorded in absorption spectrum. Antoxidant assay was performed on all these six different plant-derived nanoparticles with two different concentrations and all have exhibited excellent free radical (DPPH) scavenging activity, proving their role as antioxidants. This further opens up doors for various other plant and biomedical applications to be targeted using these CNPs.
Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance. While a myriad of computational methods has emerged for predicting synergistic drug combinations, a large portion of them may overlook the intricate, yet critical relationships between various entities in drug interaction networks, such as drugs, cell lines, and diseases. These relationships are complex and multidimensional, requiring sophisticated modeling to capture nuanced interplay that can significantly influence therapeutic efficacy. We introduce a salient deep hypergraph learning method, namely, Heterogeneous Entity Representation for MEdicinal Synergy prediction (HERMES), to predict anti-cancer drug synergy. HERMES integrates heterogeneous data sources, encompassing drug, cell line, and disease information, to provide a comprehensive understanding of the interactions involved. By leveraging advanced hypergraph neural networks with gated residual mechanisms, HERMES can effectively learn complex relationships/interactions within the data.
Medicinal plants are increasingly recognized worldwide as an alternative source of efficacious and inexpensive medications to synthetic chemo-therapeutic compound. Rapid declining wild stocks of medicinal plants accompanied by adulteration and species substitutions reduce their efficacy, quality and safety. Consequently, the low accessibility to and non-affordability of orthodox medicine costs by rural dwellers to be healthy and economically productive further threaten their life expectancy. Finding comprehensive information on medicinal plants of conservation concern at a global level has been difficult. This has created a gap between computing technologies' promises and expectations in the healing process under complementary and alternative medicine. This paper presents the design and implementation of a Multimedia-based Medicinal Plants Sustainability Management System addressing these concerns. Medicinal plants' details for designing the system were collected through semi-structured interviews and databases. Unified Modelling Language, Microsoft-Visual-Studio.Net, C#3.0, Microsoft-Jet-Engine4.0, MySQL, Loquendo Multilingual Text-to-Speech Software, YouTube, and VLC Media Player
Natural Medicinal Materials (NMMs) have a long history of global clinical applications and a wealth of records and knowledge. Although NMMs are a major source for drug discovery and clinical application, the utilization and sharing of NMM knowledge face crucial challenges, including the standardized description of critical information, efficient curation and acquisition, and language barriers. To address these, we developed ShennongAlpha, an AI-driven sharing and collaboration platform for intelligent knowledge curation, acquisition, and translation. For standardized knowledge curation, the platform introduced a Systematic Nomenclature to enable accurate differentiation and identification of NMMs. More than fourteen thousand Chinese NMMs have been curated into the platform along with their knowledge. Furthermore, the platform pioneered chat-based knowledge acquisition, standardized machine translation, and collaborative knowledge updating. Together, our study represents the first major advance in leveraging AI to empower NMM knowledge sharing, which not only marks a novel application of AI for Science, but also will significantly benefit the global biomedical, pharmaceutical, physi
During this era of new drug designing, medicinal plants had become a very interesting object of further research. Pharmacology screening of active compound of medicinal plants would be time consuming and costly. Molecular docking is one of the in silico method which is more efficient compare to in vitro or in vivo method for its capability of finding the active compound in medicinal plants. In this method, three-dimensional structure becomes very important in the molecular docking methods, so we need a database that provides information on three-dimensional structures of chemical compounds from medicinal plants in Indonesia. Therefore, this study will prepare a database which provides information of the three dimensional structures of chemical compounds of medicinal plants. The database will be prepared by using MySQL format and is designed to be placed in http://herbaldb.farmasi.ui.ac.id website so that eventually this database can be accessed quickly and easily by users via the Internet.
The rich diversity of herbal plants in Indonesia holds immense potential as alternative resources for traditional healing and ethnobotanical practices. However, the dwindling recognition of herbal plants due to modernization poses a significant challenge in preserving this valuable heritage. The accurate identification of these plants is crucial for the continuity of traditional practices and the utilization of their nutritional benefits. Nevertheless, the manual identification of herbal plants remains a time-consuming task, demanding expert knowledge and meticulous examination of plant characteristics. In response, the application of computer vision emerges as a promising solution to facilitate the efficient identification of herbal plants. This research addresses the task of classifying Indonesian herbal plants through the implementation of transfer learning of Convolutional Neural Networks (CNN). To support our study, we curated an extensive dataset of herbal plant images from Indonesia with careful manual selection. Subsequently, we conducted rigorous data preprocessing, and classification utilizing transfer learning methodologies with five distinct models: ResNet, DenseNet, VG
Obesity is a global health concern associated with high morbidity and mortality. Therapeutic strategies include synthetic drugs and surgery, which may entail high costs and serious complications. Plant-based medicinal agents offer an alternative approach. A review of the studies on accessible botanical sources for the treatment of obesity is provided, which attempts to explain how these medicinal plants act to cause weight loss, and which approach is safer and more efficient. Information was gathered for the period of 1991 to 2012. Five basic mechanisms, including stimulating thermogenesis, lowering lipogenesis, enhancing lipolysis, suppressing appetite, and decreasing the absorption of lipids may be operating. Consumption of standardized medicinal plant extracts may be a safe treatment for obesity. However, some combinations of medicinal plants may result in either lower efficacy or cause unexpected side-effects.
Taking medicines is a fundamental aspect to cure illnesses. However, studies have shown that it can be hard for patients to remember the correct posology. More aggravating, a wrong dosage generally causes the disease to worsen. Although, all relevant instructions for a medicine are summarized in the corresponding patient information leaflet, the latter is generally difficult to navigate and understand. To address this problem and help patients with their medication, in this paper we introduce an augmented reality mobile application that can present to the user important details on the framed medicine. In particular, the app implements an inference engine based on a deep neural network, i.e., a densenet, fine-tuned to recognize a medicinal from its package. Subsequently, relevant information, such as posology or a simplified leaflet, is overlaid on the camera feed to help a patient when taking a medicine. Extensive experiments to select the best hyperparameters were performed on a dataset specifically collected to address this task; ultimately obtaining up to 91.30\% accuracy as well as real-time capabilities.
We have examined the local 3d electronic structures of Co-Au multinuclear complexes with the medicinal molecules D-penicillaminate (D-pen) [Co{Au(PPh3)(D-pen)}2]ClO4 and [Co3{Au3(tdme)(D-pen)3}2] by Co L_2,3-edge soft X-ray absorption (XAS) spectroscopy, where PPh3 denotes triphenylphosphine and tdme stands for 1,1,1-tris[(diphenylphosphino)methyl]ethane. The Co L_2,3-edge XAS spectra indicate the localized ionic 3d electronic states in both materials. The experimental spectra are well explained by spectral simulation for a localized Co ion under ligand fields with the full multiplet theory, which verifies that the ions are in the low-spin Co3+ state in the former compound and in the high-spin Co2+ state in the latter.
Despite the success of large language models (LLMs) in various domains, their potential in Traditional Chinese Medicine (TCM) remains largely underexplored due to two critical barriers: (1) the scarcity of high-quality TCM data and (2) the inherently multimodal nature of TCM diagnostics, which involve looking, listening, smelling, and pulse-taking. These sensory-rich modalities are beyond the scope of conventional LLMs. To address these challenges, we present ShizhenGPT, the first multimodal LLM tailored for TCM. To overcome data scarcity, we curate the largest TCM dataset to date, comprising 100GB+ of text and 200GB+ of multimodal data, including 1.2M images, 200 hours of audio, and physiological signals. ShizhenGPT is pretrained and instruction-tuned to achieve deep TCM knowledge and multimodal reasoning. For evaluation, we collect recent national TCM qualification exams and build a visual benchmark for Medicinal Recognition and Visual Diagnosis. Experiments demonstrate that ShizhenGPT outperforms comparable-scale LLMs and competes with larger proprietary models. Moreover, it leads in TCM visual understanding among existing multimodal LLMs and demonstrates unified perception acro
Type 2 diabetes prevention and treatment can benefit from personalized lifestyle prescriptions. However, the delivery of personalized lifestyle medicine prescriptions is limited by the shortage of trained professionals and the variability in physicians' expertise. We propose an offline contextual bandit approach that learns individualized lifestyle prescriptions from the aggregated NHANES profiles of 119,555 participants by minimizing the Magni glucose risk-reward function. The model encodes patient status and generates lifestyle medicine prescriptions, which are trained using a mixed-action Soft Actor-Critic algorithm. The task is treated as a single-step contextual bandit. The model is validated against lifestyle medicine prescriptions issued by three certified physicians from Xiangya Hospital. These results demonstrate that offline mixed-action SAC can generate risk-aware lifestyle medicine prescriptions from cross-sectional NHANES data, warranting prospective clinical validation.
AIAltMed is a cutting-edge platform designed for drug discovery and repurposing. It utilizes Tanimoto similarity to identify structurally similar non-medicinal compounds to known medicinal ones. This preprint introduces AIAltMed, discusses the concept of `AI-driven alternative medicine,' evaluates Tanimoto similarity's advantages and limitations, and details the system's architecture. Furthermore, it explores the benefits of extending the system to include PubChem and outlines a corresponding implementation strategy.
Artificial intelligence (AI) has become increasingly central to precision medicine by enabling the integration and interpretation of multimodal data, yet implementation in clinical settings remains limited. This paper provides a scoping review of literature from 2019-2024 on the implementation of AI in precision medicine, identifying key barriers and enablers across data quality, clinical reliability, workflow integration, and governance. Through an ecosystem-based framework, we highlight the interdependent relationships shaping real-world translation and propose future directions to support trustworthy and sustainable implementation.
Traditional Chinese Medicine (TCM) involves complex compatibility mechanisms characterized by multi-component and multi-target interactions, which are challenging to quantify. To address this challenge, we applied graph artificial intelligence to develop a TCM multi-dimensional knowledge graph that bridges traditional TCM theory and modern biomedical science (https://zenodo.org/records/13763953 ). Using feature engineering and embedding, we processed key TCM terminology and Chinese herbal pieces (CHP), introducing medicinal properties as virtual nodes and employing graph neural networks with attention mechanisms to model and analyze 6,080 Chinese herbal formulas (CHF). Our method quantitatively assessed the roles of CHP within CHF and was validated using 215 CHF designed for COVID-19 management. With interpretable models, open-source data, and code (https://github.com/ZENGJingqi/GraphAI-for-TCM ), this study provides robust tools for advancing TCM theory and drug discovery.
Extracting medication names from handwritten doctor prescriptions is challenging due to the wide variability in handwriting styles and prescription formats. This paper presents a robust method for extracting medicine names using a combination of Mask R-CNN and Transformer-based Optical Character Recognition (TrOCR) with Multi-Head Attention and Positional Embeddings. A novel dataset, featuring diverse handwritten prescriptions from various regions of Pakistan, was utilized to fine-tune the model on different handwriting styles. The Mask R-CNN model segments the prescription images to focus on the medicinal sections, while the TrOCR model, enhanced by Multi-Head Attention and Positional Embeddings, transcribes the isolated text. The transcribed text is then matched against a pre-existing database for accurate identification. The proposed approach achieved a character error rate (CER) of 1.4% on standard benchmarks, highlighting its potential as a reliable and efficient tool for automating medicine name extraction.