ReviewInternational journal of molecular sciences2021
Two Decades of 4D-QSAR: A Dying Art or Staging a Comeback?
Review in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- The role of descriptors extracted from ligand-target interaction to improve conventional QSAR model performance in the realm of angiogenesis receptor modulation to fight cancer.Future medicinal chemistry · 2025Article
- Advances and challenges in drug design against dental caries: Application ofJournal of pharmaceutical analysis · 2025Review
- Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm.Pharmaceuticals (Basel, Switzerland) · 2023Article
- Conformations and Physicochemical Properties of Biological Ligands in Various Environments.International journal of molecular sciences · 2023Article
- The effect of a methyl group on structure and function: Serine vs. threonine glycosylation and phosphorylation.Frontiers in molecular biosciences · 2023Review
- A breast cancer-specific combinational QSAR model development using machine learning and deep learning approaches.Frontiers in bioinformatics · 2023Article
- Chemistry towards Biology-Instruct: Snapshot.International journal of molecular sciences · 2022Review
- AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials.Scientific data · 2022Article
- Unsupervised Learning in Drug Design from Self-Organization to Deep Chemistry.International journal of molecular sciences · 2022Review
- A Deep Learning-Based Quantitative Structure-Activity Relationship System Construct Prediction Model of Agonist and Antagonist with High Performance.International journal of molecular sciences · 2022Article
- The Physical Chemistry and Chemical Physics (PCCP) Section of theInternational journal of molecular sciences · 2021Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A key question confronting computational chemists concerns the preferable ligand geometry that fits complementarily into the receptor pocket. Typically, the postulated 'bioactive' 3D ligand conformation is constructed as a 'sophisticated guess' (unnecessarily geometry-optimized) mirroring the pharmacophore hypothesis-sometimes based on an erroneous prerequisite. Hence, 4D-QSAR scheme and its 'dialects' have been practically implemented as higher level of model abstraction that allows the examination of the multiple molecular conformation, orientation and protonation representation, respectively. Nearly a quarter of a century has passed since the eminent work of Hopfinger appeared on the stage; therefore the natural question occurs whether 4D-QSAR approach is still appealing to the scientific community? With no intention to be comprehensive, a review of the current state of art in the field of receptor-independent (RI) and receptor-dependent (RD) 4D-QSAR methodology is provided with a brief examination of the 'mainstream' algorithms. In fact, a myriad of 4D-QSAR methods have been implemented and applied practically for a diverse range of molecules. It seems that, 4D-QSAR approach has been experiencing a promising renaissance of interests that might be fuelled by the rising power of the graphics processing unit (GPU) clusters applied to full-atom MD-based simulations of the protein-ligand complexes.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.