Cover Image

Multi-Ligand Simultaneous Docking Analysis of Moringa Oleifera Phytochemicals Reveals Enhanced BCL-2 Inhibition via Synergistic Action

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Saha, Asmita, Desai, Belaguppa Manjunath Ashwin, Biswas, Pronama
Format:	Preprint
Published:	2025
Subjects:	Biomolecules J.3
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Computational Analysis using Multi-ligand Simultaneous Docking of Withaferin A and Garcinol Reveals Enhanced BCL-2 and AKT-1 Inhibition
by: Biswas, Pronama, et al.
Published: (2025)

In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches
by: Biswas, Pronama, et al.
Published: (2025)

Prediction of Novel CXCR7 Inhibitors Using QSAR Modeling and Validation via Molecular Docking
by: Desai, Belaguppa Manjunath Ashwin, et al.
Published: (2025)

Quantum Dots as Functional Nanosystems for Enhanced Biomedical Applications
by: Biswas, Pronama, et al.
Published: (2025)

Deep Learning-based QSAR Model for Therapeutic Strategies Targeting SmTGR Protein's Immune Modulating Role in Host-Parasite Interaction
by: Desai, Belaguppa Manjunath Ashwin, et al.
Published: (2025)

Predicting Endocrine Disruptors: A Deep Learning QSAR Model for Estrogen Receptor Activity
by: Desai, Belaguppa Manjunath Ashwin, et al.
Published: (2026)

Synthetic Protein-Ligand Complex Generation for Deep Molecular Docking
by: Khiari, Sofiene, et al.
Published: (2025)

AgenticPosesRanker: An Agentic AI Framework for Physically Grounded Ranking of Protein-Ligand Docking Poses
by: Khiari, Sofiene, et al.
Published: (2026)

FlowDock: Geometric Flow Matching for Generative Protein-Ligand Docking and Affinity Prediction
by: Morehead, Alex, et al.
Published: (2024)

Group Ligands Docking to Protein Pockets
by: Guan, Jiaqi, et al.
Published: (2025)

Simultaneous Fragment Docking for Geometrically Linkable Pose Pairs
by: Lee, Jiyun, et al.
Published: (2026)

ETDock: A Novel Equivariant Transformer for Protein-Ligand Docking
by: Yi, Yiqiang, et al.
Published: (2023)

GraphRT: A graph-based deep learning model for predicting the retention time of peptides
by: Drvodelic, Mark, et al.
Published: (2024)

TopoBind: Multi-Modal Prediction of Antibody-Antigen Binding Free Energy via Sequence Embeddings and Structural Topology
by: Yu, Ciyuan, et al.
Published: (2025)

On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction
by: Schapin, Nikolai, et al.
Published: (2024)

DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction
by: Lin, Haoyu, et al.
Published: (2024)

Ligand Pose Generation via QUBO-Based Hotspot Sampling and Geometric Triplet Matching
by: Yang, Pei-Kun
Published: (2025)

HERMES: Holographic Equivariant neuRal network model for Mutational Effect and Stability prediction
by: Visani, Gian Marco, et al.
Published: (2024)

RapidDock: Unlocking Proteome-scale Molecular Docking
by: Powalski, Rafał, et al.
Published: (2024)

Design of Ligand-Binding Proteins with Atomic Flow Matching
by: Liu, Junqi, et al.
Published: (2024)

GeoDirDock: Guiding Docking Along Geodesic Paths
by: Miñán, Raúl, et al.
Published: (2024)

Evaluating and Scoring Ebolavirus Protein-protein Docking Models Using PIsToN
by: Shirali, Azam, et al.
Published: (2025)

Leveraging Conformational Diversity for Enhanced Structure-Based Virtual Screening: Insights from Molecular Dynamics Simulations of HIV-1 Protease-Ligand Complexes
by: Yang, Pei-Kun
Published: (2025)

RiboFlow: Conditional De Novo RNA Co-Design via Synergistic Flow Matching
by: Ma, Runze, et al.
Published: (2025)

Benchmarking Single-Pose Docking, Consensus Rescoring, and Supervised ML on the LIT-PCBA Library: A Critical Evaluation of DiffDock, AutoDock-GPU, GNINA, and DiffDock-NMDN
by: Abo-Dahab, Youssef, et al.
Published: (2026)

Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows
by: Jain, Ajay N., et al.
Published: (2024)

QUBODock: A Pip-Installable QUBO Tool for Ligand Pose Generation
by: Yang, Pei-Kun
Published: (2025)

PyMOLfold: Interactive Protein and Ligand Structure Prediction in PyMOL
by: Ford, Colby T., et al.
Published: (2025)

GNNAS-Dock: Budget Aware Algorithm Selection with Graph Neural Networks for Molecular Docking
by: Yuan, Yiliang, et al.
Published: (2024)

DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking
by: Yan, Jiaxian, et al.
Published: (2024)

Rigid Protein-Protein Docking via Equivariant Elliptic-Paraboloid Interface Prediction
by: Yu, Ziyang, et al.
Published: (2024)

Multi-state Protein Design with DynamicMPNN
by: Abrudan, Alex, et al.
Published: (2025)

Hermes: Large DEL Datasets Train Generalizable Protein-Ligand Binding Prediction Models
by: Kleinsasser, Maxwell, et al.
Published: (2026)

ApexGen: Simultaneous design of peptide binder sequence and structure for target proteins
by: Xia, Xiaoqiong, et al.
Published: (2025)

Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction
by: Zia, Mushal, et al.
Published: (2024)

Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties
by: Temizer, Asu Büşra, et al.
Published: (2022)

Engineering Supercomputing Platforms for Biomolecular Applications
by: Welch, Robert, et al.
Published: (2025)

BioMiner: A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature
by: Yan, Jiaxian, et al.
Published: (2026)

Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
by: Jing, Bowen, et al.
Published: (2023)

Deep Confident Steps to New Pockets: Strategies for Docking Generalization
by: Corso, Gabriele, et al.
Published: (2024)