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GeneTech 知识引擎共收录 182 篇相关科研实体，横跨 12 个垂直领域。数据来自 OpenAlex、arXiv、Crossref、PubMed、Europe PMC 等公开学术源，全部可溯源到原文。

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代表性文献（按质量分排序，前 60 条）

• DrugPlayGround: Benchmarking Large Language Models and Embeddings for Drug Discovery
  2026 · AI 驱动科学发现 · Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization,…
• L+M-24: Building a Dataset for Language + Molecules @ ACL 2024
  2024 · 地外矿物 · Language-molecule models have emerged as an exciting direction for molecular discovery and understanding. However, training these models is challenging due to the scarcity of molecule-language pair datasets. At this poin…
• Enhancing the Protein Tertiary Structure Prediction by Multiple Sequence Alignment Generation
  2023 · AI 驱动科学发现 · The field of protein folding research has been greatly advanced by deep learning methods, with AlphaFold2 (AF2) demonstrating exceptional performance and atomic-level precision. As co-evolution is integral to protein str…
• On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory
  2023 · 地外矿物 · The emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate modelling of photopigments is important to …
• Atom-level Protein Representation Learning Improves Protein Structure Prediction
  2026 · AI 驱动科学发现 · Recent advances in generative modeling show that pretrained representations can improve generation as conditioning features or alignment targets. Motivated by this, we study protein representations for predicting structu…
• Integrative modelling of protein-glycan interactions with HADDOCK3
  2026 · AI 驱动科学发现 · Glycans are structurally diverse and flexible biomolecules that play key roles in many biological processes. Their conformational variability makes the modeling of their interactions with proteins particularly challengin…
• Elemental Stoichiometry as an Ecological Biosignature with Applications to Life Detection
  2026 · 地外科学 · The vast chemical space of possible small molecules, estimated at 10^60 compounds for molecules composed of just C, N, O, and S, is only sparsely occupied by biology. We propose that where life selects molecules within t…
• Distinguishing life from non-life via molecular frontier orbital energy gaps
  2026 · 地外科学 · Amino acids (AAs) are a key target in the search for life beyond Earth due to their extensive role in the machinery of all known life, persistence over geologic timescales, and analytical detectability. However, AAs can …
• Co-folding model guided by structural proteomics
  2026 · 生命科学 · Protein structure generative models excel at predicting single protein static structures from sequence, but routinely fail to capture the correct conformational state of protein complexes, critical for protein design and…
• Deep-time consistency in proteome elemental composition across cellular and viral life
  2026 · 生命科学 · Proteins are constructed from a limited alphabet of ~20 amino acids, yet the origins and selection of this specific alphabet are unresolved. One largely overlooked aspect is whether elemental composition constrains the r…
• CPTCs Drive Somatic-Visceral Communication via the Wnt Axis in Somatic Mechanotherapy: A Single-Cell Deep Learning Study
  2026 · 中医药工具 · Somatic mechanical stimulation (e.g., acupuncture) exerts systemic immunomodulatory effects, yet the cellular bridge translating peripheral physical force into visceral repair remains elusive. Here, employing a custom in…
• BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation
  2025 · AI 安全与对齐 · Structure-based drug design (SBDD) leverages the 3D structure of biomolecular targets to guide the creation of new therapeutic agents. Recent advances in generative models, including diffusion models and geometric deep l…
• PyMOLfold: Interactive Protein and Ligand Structure Prediction in PyMOL
  2025 · AI 驱动科学发现 · PyMOLfold is a flexible and open-source plugin designed to seamlessly integrate AI-based protein structure prediction and visualization within the widely used PyMOL molecular graphics system. By leveraging state-of-the-a…
• Towards Interpretable Protein Structure Prediction with Sparse Autoencoders
  2025 · AI 驱动科学发现 · Protein language models have revolutionized structure prediction, but their nonlinear nature obscures how sequence representations inform structure prediction. While sparse autoencoders (SAEs) offer a path to interpretab…
• Advanced Deep Learning Methods for Protein Structure Prediction and Design
  2025 · AI 驱动科学发现 · After AlphaFold won the Nobel Prize, protein prediction with deep learning once again became a hot topic. We comprehensively explore advanced deep learning methods applied to protein structure prediction and design. It b…
• DISPROTBENCH: Uncovering the Functional Limits of Protein Structure Prediction Models in Intrinsically Disordered Regions
  2025 · AI 驱动科学发现 · Intrinsically disordered regions (IDRs) play central roles in cellular function, yet remain poorly evaluated by existing protein structure prediction benchmarks. Current evaluations largely focus on well-folded domains, …
• Artificial Intelligence Approaches for Anti-Addiction Drug Discovery
  2025 · AI 驱动科学发现 · Drug addiction is a complex and pervasive global challenge that continues to pose significant public health concerns. Traditional approaches to anti-addiction drug discovery have struggled to deliver effective therapeuti…
• Graph Neural Networks in Modern AI-aided Drug Discovery
  2025 · AI 驱动科学发现 · Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive…
• SHREC 2025: Protein surface shape retrieval including electrostatic potential
  2025 · 地外矿物 · This SHREC 2025 track dedicated to protein surface shape retrieval involved 9 participating teams. We evaluated the performance in retrieval of 15 proposed methods on a large dataset of 11,555 protein surfaces with calcu…
• Silicon is the next frontier in plant synthetic biology
  2025 · 生物计算 · Silicon has striking similarity with carbon and is found in plant cells. However, there is no specific role that has been assigned to silicon in the life cycle of plants. The amount of silicon in plant cells is species s…
• A review of DNA restriction-free overlapping sequence cloning techniques for synthetic biology
  2025 · 生物计算 · DNA cloning methods are fundamental tools in molecular biology, synthetic biology, and genetic engineering that enable precise DNA manipulation for various scientific and biotechnological applications. This review system…
• Monitoring Nitric Oxide in Trigeminal Neuralgia Rats with a Cerium Single-Atom Nanozyme Electrochemical Biosensor
  2025 · 生物计算 · Trigeminal neuralgia (TN) is the most common neuropathic disorder; however, its pathogenesis remains unclear. A prevailing theory suggests that nitric oxide (NO) may induce nerve compression and irritation via vascular d…
• Refining Platelet Purification Methods: Enhancing Proteomics for Clinical Applications
  2025 · 生命科学 · Background: Platelet proteomics offers valuable insights for clinical research, yet isolating high-purity platelets remains a challenge. Current methods often lead to contamination or platelet loss, compromising data qua…
• Mechanism of Electricacupuncture Treating Detrusor Bladder Neck Dyscoordination After Suprasacral Spinal Cord Injury by Proteomics
  2025 · 生命科学 · Objectives This study aimed to elucidate the potential mechanisms of electroacupuncture (EA) in restoring detrusor-bladder neck dyssynergesia (DBND) following suprasacral spinal cord injury. Methods A total of 52 adult f…
• SHREC 2025: Protein surface shape retrieval including electrostatic potential
  2025 · 量子计算 · This SHREC 2025 track dedicated to protein surface shape retrieval involved 9 participating teams. We evaluated the performance in retrieval of 15 proposed methods on a large dataset of 11,555 protein surfaces with calcu…
• Silicon is the next frontier in plant synthetic biology
  2025 · 合成生物与生物制造 · Silicon has striking similarity with carbon and is found in plant cells. However, there is no specific role that has been assigned to silicon in the life cycle of plants. The amount of silicon in plant cells is species s…
• A review of DNA restriction-free overlapping sequence cloning techniques for synthetic biology
  2025 · 合成生物与生物制造 · DNA cloning methods are fundamental tools in molecular biology, synthetic biology, and genetic engineering that enable precise DNA manipulation for various scientific and biotechnological applications. This review system…
• Multimodal Regression for Enzyme Turnover Rates Prediction
  2025 · 合成生物与生物制造 · The enzyme turnover rate is a fundamental parameter in enzyme kinetics, reflecting the catalytic efficiency of enzymes. However, enzyme turnover rates remain scarce across most organisms due to the high cost and complexi…
• Foundation Models for AI-Enabled Biological Design
  2025 · AI 驱动科学发现 · This paper surveys foundation models for AI-enabled biological design, focusing on recent developments in applying large-scale, self-supervised models to tasks such as protein engineering, small molecule design, and geno…
• Foundation Models for AI-Enabled Biological Design
  2025 · 生物计算 · This paper surveys foundation models for AI-enabled biological design, focusing on recent developments in applying large-scale, self-supervised models to tasks such as protein engineering, small molecule design, and geno…
• Physical Principles of Quantum Biology
  2025 · 生物计算 · This technical monograph provides a comprehensive overview of the field of quantum biology. It approaches quantum biology from a physical perspective with core quantum mechanical concepts presented foremost to provide a …
• Physical Principles of Quantum Biology
  2025 · 生命科学 · This technical monograph provides a comprehensive overview of the field of quantum biology. It approaches quantum biology from a physical perspective with core quantum mechanical concepts presented foremost to provide a …
• Physical Principles of Quantum Biology
  2025 · 合成生物与生物制造 · This technical monograph provides a comprehensive overview of the field of quantum biology. It approaches quantum biology from a physical perspective with core quantum mechanical concepts presented foremost to provide a …
• Identifying the minimal sets of distance restraints for FRET-assisted protein structural modeling
  2024 · AI 驱动科学发现 · Proteins naturally occur in crowded cellular environments and interact with other proteins, nucleic acids, and organelles. Since most previous experimental protein structure determination techniques require that proteins…
• A Protein Structure Prediction Approach Leveraging Transformer and CNN Integration
  2024 · AI 驱动科学发现 · Proteins are essential for life, and their structure determines their function. The protein secondary structure is formed by the folding of the protein primary structure, and the protein tertiary structure is formed by t…
• HelixFold-Multimer: Elevating Protein Complex Structure Prediction to New Heights
  2024 · AI 驱动科学发现 · While monomer protein structure prediction tools boast impressive accuracy, the prediction of protein complex structures remains a daunting challenge in the field. This challenge is particularly pronounced in scenarios i…
• Proteins with alternative folds reveal blind spots in AlphaFold-based protein structure prediction
  2024 · AI 驱动科学发现 · In recent years, advances in artificial intelligence (AI) have transformed structural biology, particularly protein structure prediction. Though AI-based methods, such as AlphaFold (AF), often predict single conformation…
• SCOP: A Sequence-Structure Contrast-Aware Framework for Protein Function Prediction
  2024 · AI 驱动科学发现 · Improving the ability to predict protein function can potentially facilitate research in the fields of drug discovery and precision medicine. Technically, the properties of proteins are directly or indirectly reflected i…
• WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
  2024 · AI 驱动科学发现 · While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that wit…
• In silico bioactivity prediction of proteins interacting with graphene-based nanomaterials guides rational design of biosensor
  2024 · 生物计算 · Graphene based nanomaterials have attracted significant attention for their potentials in biomedical and biotechnology applications in recent years, owing to the outstanding physical and chemical properties. However, the…
• Introduction to Protein Structure
  2023 · AI 驱动科学发现 · While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformati…
• Monte Carlo for Protein Structures
  2023 · AI 驱动科学发现 · While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformati…
• Introduction to Protein Folding
  2023 · AI 驱动科学发现 · While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformati…
• Thermodynamics of Protein Folding
  2023 · AI 驱动科学发现 · While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformati…
• Structural Property Prediction
  2023 · AI 驱动科学发现 · While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformati…
• Beating the Best: Improving on AlphaFold2 at Protein Structure Prediction
  2023 · AI 驱动科学发现 · The goal of Protein Structure Prediction (PSP) problem is to predict a protein's 3D structure (confirmation) from its amino acid sequence. The problem has been a 'holy grail' of science since the Noble prize-winning work…
• EigenFold: Generative Protein Structure Prediction with Diffusion Models
  2023 · AI 驱动科学发现 · Protein structure prediction has reached revolutionary levels of accuracy on single structures, yet distributional modeling paradigms are needed to capture the conformational ensembles and flexibility that underlie biolo…
• Multi-Fidelity Active Learning with GFlowNets
  2023 · AI 驱动科学发现 · In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, machine learning has progressed to become a suitable tool to process and u…
• Automating reward function configuration for drug design
  2023 · AI 驱动科学发现 · Designing reward functions that guide generative molecular design (GMD) algorithms to desirable areas of chemical space is of critical importance in AI-driven drug discovery. Traditionally, this has been a manual and err…
• Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI
  2023 · AI 驱动科学发现 · Herein, we present the application of MEGAN, our explainable AI (xAI) model, for the identification of small colloidally aggregating molecules (SCAMs). This work offers solutions to the long-standing problem of false pos…
• Docking-based generative approaches in the search for new drug candidates
  2023 · AI 驱动科学发现 · Despite the great popularity of virtual screening of existing compound libraries, the search for new potential drug candidates also takes advantage of generative protocols, where new compound suggestions are enumerated u…
• ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots
  2023 · AI 驱动科学发现 · The birth of ChatGPT, a cutting-edge language model-based chatbot developed by OpenAI, ushered in a new era in AI. However, due to potential pitfalls, its role in rigorous scientific research is not clear yet. This paper…
• Fossil and present-day stromatolite ooids contain a meteoritic polymer of glycine and iron
  2023 · 地外矿物 · Hemoglycin, a space polymer of glycine and iron, has been identified in the carbonaceous chondritic meteorites Allende, Acfer 086, Kaba, Sutters Mill and Orgueil. Its core form has a mass of 1494Da and is basically an an…
• Solvent constraints for biopolymer folding and evolution in extraterrestrial environments
  2023 · 地外矿物 · We propose that spontaneous folding and molecular evolution of biopolymers are two universal aspects that must concur for life to happen. These aspects are fundamentally related to the chemical composition of biopolymers…
• HelixFold-Single: MSA-free Protein Structure Prediction by Using Protein Language Model as an Alternative
  2022 · AI 驱动科学发现 · AI-based protein structure prediction pipelines, such as AlphaFold2, have achieved near-experimental accuracy. These advanced pipelines mainly rely on Multiple Sequence Alignments (MSAs) as inputs to learn the co-evoluti…
• Predicting biosignatures for nutrient limited biospheres
  2022 · 地外科学 · With the characterisations of potentially habitable planetary atmospheres on the horizon, the search for biosignatures is set to become a major area of research in the coming decades. To understand the atmospheric charac…
• Local sequence-structure relationships in proteins
  2021 · AI 驱动科学发现 · We seek to understand the interplay between amino acid sequence and local structure in proteins. Are some amino acids unique in their ability to fit harmoniously into certain local structures? What is the role of sequenc…
• Biosignatures of the Earth I. Airborne spectropolarimetric detection of photosynthetic life
  2021 · 地外科学 · Context. Homochirality is a generic and unique property of life on Earth and is considered a universal and agnostic biosignature. Homochirality induces fractional circular polarization in the incident light that it refle…
• The prospects of quantum computing in computational molecular biology
  2020 · 生物计算 · Abstract Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will a…
• The prospects of quantum computing in computational molecular biology
  2020 · 生命科学 · Quantum computers can in principle solve certain problems exponentially more quickly than their classical counterparts. We have not yet reached the advent of useful quantum computation, but when we do, it will affect nea…

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