Copertina

Pharmacophore-Guided Generative Design of Novel Drug-Like Molecules

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Podplutova, Ekaterina, Vepreva, Anastasia, Konovalova, Olga A., Vinogradov, Vladimir, Shkil, Dmitrii O., Dmitrenko, Andrei
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Quantitative Methods Artificial Intelligence
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Bioptic B1: A Target-Agnostic Potency-Based Small Molecules Search Engine
di: Vinogradov, Vlad, et al.
Pubblicazione: (2024)

PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching
di: Rose, Daniel, et al.
Pubblicazione: (2024)

M$^{3}$-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and Discovery
di: Guo, Siyuan, et al.
Pubblicazione: (2024)

Democratizing Drug Discovery with an Orchestrated, Knowledge-Driven Multi-Agent Team for User-Guided Therapeutic Design
di: Suzuki, Takahide, et al.
Pubblicazione: (2025)

ProtoCycle: Reflective Tool-Augmented Planning for Text-Guided Protein Design
di: Ge, Yutang, et al.
Pubblicazione: (2026)

Decoding Drug Discovery: Exploring A-to-Z In silico Methods for Beginners
di: Rasul, Hezha O., et al.
Pubblicazione: (2024)

Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation
di: Zhang, Yikun, et al.
Pubblicazione: (2024)

Bayesian-Guided Generation of Synthetic Microbiomes with Minimized Pathogenicity
di: Pillai, Nisha, et al.
Pubblicazione: (2024)

DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback
di: Sheikholeslami, Mahsa, et al.
Pubblicazione: (2024)

Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules versus Therapeutic Peptides
di: Wang, Yiquan, et al.
Pubblicazione: (2025)

Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models
di: Xie, Weixin, et al.
Pubblicazione: (2024)

Co-Generative De Novo Functional Protein Design
di: Chen, Xinrui, et al.
Pubblicazione: (2026)

Applications of Modular Co-Design for De Novo 3D Molecule Generation
di: Reidenbach, Danny, et al.
Pubblicazione: (2025)

Beyond SMILES: Evaluating Agentic Systems for Drug Discovery
di: Wijaya, Edward
Pubblicazione: (2026)

Variational and Explanatory Neural Networks for Encoding Cancer Profiles and Predicting Drug Responses
di: Feng, Tianshu, et al.
Pubblicazione: (2024)

DrugAssist: A Large Language Model for Molecule Optimization
di: Ye, Geyan, et al.
Pubblicazione: (2023)

Contextual Invertible World Models: A Neuro-Symbolic Agentic Framework for Colorectal Cancer Drug Response
di: Baker, Christopher, et al.
Pubblicazione: (2026)

Utilizing the RAIN method and Graph SAGE Model to Identify Effective Drug Combinations for Gastric Neoplasm Treatment
di: Pirasteh, S. Z., et al.
Pubblicazione: (2025)

Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment
di: Ding, Yuhui, et al.
Pubblicazione: (2025)

Empowering LLMs for Structure-Based Drug Design via Exploration-Augmented Latent Inference
di: Hu, Xuanning, et al.
Pubblicazione: (2026)

Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
di: Zheng, Kangyu, et al.
Pubblicazione: (2024)

Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening
di: Lyu, Jiaqing, et al.
Pubblicazione: (2024)

DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty
di: Goffinet, Etienne, et al.
Pubblicazione: (2025)

UniIF: Unified Molecule Inverse Folding
di: Gao, Zhangyang, et al.
Pubblicazione: (2024)

De Novo Generation of Hit-like Molecules from Gene Expression Profiles via Deep Learning
di: Li, Chen, et al.
Pubblicazione: (2024)

LLMs for Drug-Drug Interaction Prediction: A Comprehensive Comparison
di: De Vito, Gabriele, et al.
Pubblicazione: (2025)

SynCraft: Guiding Large Language Models to Predict Edit Sequences for Molecular Synthesizability Optimization
di: Li, Junren, et al.
Pubblicazione: (2025)

G2T-LLM: Graph-to-Tree Text Encoding for Molecule Generation with Fine-Tuned Large Language Models
di: Yu, Zhaoning, et al.
Pubblicazione: (2024)

HMAMP: Hypervolume-Driven Multi-Objective Antimicrobial Peptides Design
di: Wang, Li, et al.
Pubblicazione: (2024)

Scalable Agentic Reasoning for Designing Biologics Targeting Intrinsically Disordered Proteins
di: Sinclair, Matthew, et al.
Pubblicazione: (2025)

Benchmark on Drug Target Interaction Modeling from a Drug Structure Perspective
di: Zhang, Xinnan, et al.
Pubblicazione: (2024)

scDrugMap: Benchmarking Large Foundation Models for Drug Response Prediction
di: Wang, Qing, et al.
Pubblicazione: (2025)

Pharmacology Knowledge Graphs: Do We Need Chemical Structure for Drug Repurposing?
di: Abo-Dahab, Youssef, et al.
Pubblicazione: (2026)

Novel Methods for Analyzing Cellular Interactions in Deep Learning-Based Image Cytometry: Spatial Interaction Potential and Co-Localization Index
di: Nagasaka, Toru, et al.
Pubblicazione: (2024)

Iterative Distillation for Reward-Guided Fine-Tuning of Diffusion Models in Biomolecular Design
di: Su, Xingyu, et al.
Pubblicazione: (2025)

Can Large Language Models Design Biological Weapons? Evaluating Moremi Bio
di: Hattoh, Gertrude, et al.
Pubblicazione: (2025)

Beyond Protein Language Models: An Agentic LLM Framework for Mechanistic Enzyme Design
di: Jacob, Bruno, et al.
Pubblicazione: (2025)

A Gait Foundation Model Predicts Multi-System Health Phenotypes from 3D Skeletal Motion
di: Gabet, Adam, et al.
Pubblicazione: (2026)

Artificial Intelligence for CRISPR Guide RNA Design: Explainable Models and Off-Target Safety
di: Abbaszadeh, Alireza, et al.
Pubblicazione: (2025)

Self-Improvement Imitation with Biologically Guided Search for Protein Design Under Oracle Budgets
di: Khanna, Ashima, et al.
Pubblicazione: (2026)