ReviewAdvances and applications in bioinformatics and chemistry : AABC2016
Molecular docking as a popular tool in drug design, an in silico travel.
Review in Advances and applications in bioinformatics and chemistry : AABC, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 97 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
97 citing papers in PubMed.
- Antioxidant and Antihypertensive Activities of Ficus exasperata Vahl Leaves: Integrated In Vitro Evaluation and In Silico Multi-Target Mechanistic Insights.Chemistry & biodiversity · 2026Article
- Phytochemical profiling and integrated in vitro and in silico assessment of the antioxidant, thrombolytic, and anti-inflammatory properties of Urena lobata L. leaf extracts.Scientific reports · 2026Article
- Discovery of potential RSV fusion protein inhibitors from benzimidazole derivatives using QSAR, molecular docking, and ADMET evaluation methods.Molecular diversity · 2026Article
- Synthesis, X-ray, molecular electronic property investigation, and molecular docking analysis of two imino Schiff bases.BMC chemistry · 2026Article
- Mechanistic Insights Into the Inhibition ofScientifica · 2026Article
- Computational and experimental studies to discover a promising lead compound, chemically related to natural acetylene acetogenins from Porcelia macrocarpa, against amastigotes of Leishmania (L.) infantum.Journal of computer-aided molecular design · 2025Article
- Theranostic Potential of Copper-64 ATSM Targeting MTHFD2: An In Silico Perspective on Hypoxia-Selective Imaging and Therapy.Cell biochemistry and biophysics · 2025Article
- High-Throughput, High-Quality: Benchmarking GNINA and AutoDock Vina for Precision Virtual Screening Workflow.Molecules (Basel, Switzerland) · 2025Article
- Unveiling the molecular interactions between bisphenol A and the cell surface Toll-like receptors: Implications for immune health.Toxicology reports · 2025Article
- Studying the efficacy of JBOL volatile components in idiopathic pulmonary fibrosis (IPF) using GC-MS and network pharmacology.Scientific reports · 2025Article
- Benzimidazole scaffold as a potent anticancer agent with different mechanisms of action (2016-2023).Molecular diversity · 2025Review
- Anxiolytic Efficacy of Indirubin: In Vivo Approach Along with Receptor Binding Profiling and Molecular Interaction with GABAergic Pathways.ChemistryOpen · 2025Article
- Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC-MS analysis, and in-silico molecular docking.Scientific reports · 2025Article
- Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations.Frontiers in chemistry · 2025Article
- Edge-enhanced interaction graph network for protein-ligand binding affinity prediction.PloS one · 2025Article
- Article
- Therapeutic Potential of Simvastatin: Cellular Mechanism, Binding Energetics, and Resistance Developments.Current topics in medicinal chemistry · 2025Review
- Computational design of potent dimeric phenylthiazole NS5A inhibitors for hepatitis C virus.Scientific reports · 2024Article
- Assessment of the molecular mechanism in fish using eugenol as anesthesia based on network pharmacology.Fish physiology and biochemistry · 2024Article
- Unveiling the therapeutic potential ofHeliyon · 2024Article
37 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.
Indexed as
Identifiers
What OpenQuestion holds
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.