ArticleScientific reports2021
Combination of consensus and ensemble docking strategies for the discovery of human dihydroorotate dehydrogenase inhibitors.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed, 22 citations in OpenAlex.
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- Structural Basis for Potent Inhibition of Human DHODH by Quinoline-4-carboxylic Acid Derivatives.ACS omega · 2026Article
- In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.PloS one · 2026Article
- Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening.Current computer-aided drug design · 2026Article
- A human metabolic map of pharmacological perturbations reveals drug modes of action.Nature biotechnology · 2025Article
- Design, Synthesis, and Evaluation of Pyrrole-Based Selective MAO-B Inhibitors with Additional AChE Inhibitory and Neuroprotective Properties Identified via Virtual Screening.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Meeting report: 38th international conference on antiviral research in Las Vegas, United States of America, March 17-21, 2025.Antiviral research · 2025Article
- Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation.Virology journal · 2024Article
- Repurposing FDA-Approved Drugs Against Potential Drug Targets Involved in Brain Inflammation Contributing to Alzheimer's Disease.Targets (Basel) · 2024Article
- Computational evaluation and benchmark study of 342 crystallographic holo-structures of SARS-CoV-2 Mpro enzyme.Scientific reports · 2024Article
- A computational framework for identifying chemical compounds to bind Apolipoprotein E4 for Alzheimer's disease intervention.Frontiers in systems biology · 2023Article
- Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.Molecules (Basel, Switzerland) · 2022Review
- Combination of ligand and structure based virtual screening approaches for the discovery of potential PARP1 inhibitors.PloS one · 2022Article
- Identification of Novel Potential VEGFR-2 Inhibitors Using a Combination of Computational Methods for Drug Discovery.Life (Basel, Switzerland) · 2021Article
- Identification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery.Scientific reports · 2021Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The inconsistencies in the performance of the virtual screening (VS) process, depending on the used software and structural conformation of the protein, is a challenging issue in the drug design and discovery field. Varying performance, especially in terms of early recognition of the potential hit compounds, negatively affects the whole process and leads to unnecessary waste of the time and resources. Appropriate application of the ensemble docking and consensus-scoring approaches can significantly increase reliability of the VS results. Dihydroorotate dehydrogenase (DHODH) is a key enzyme in the pyrimidine biosynthesis pathway. It is considered as a valuable therapeutic target in cancer, autoimmune and viral diseases. Based on the conducted benchmark study and analysis of the effect of different combinations of the applied methods and approaches, here we suggested a structure-based virtual screening (SBVS) workflow that can be used to increase the reliability of VS.
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