ReviewMolecules (Basel, Switzerland)2015
Charting a Path to Success in Virtual Screening.
Review in Molecules (Basel, Switzerland), 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers, 1 of them a synthesis that pooled it.
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
22 citing papers in PubMed, 1 synthesis or guideline pooled it.
- A Systematic Review of Computational Drug Discovery, Development, and Repurposing for Ebola Virus Disease Treatment.Molecules (Basel, Switzerland) · 2017Pooled it
- Big Data and Artificial Intelligence in Cancer Drug Discovery: Promise, Challenges, and Emerging Opportunities.Cancers · 2026Review
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Multi-omics analysis reveals CMTR1 upregulation in cancer and roles in ribosomal protein gene expression and tumor growth.Cell communication and signaling : CCS · 2025Article
- Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins.Journal of chemical information and modeling · 2025Article
- Predicting binding events in very flexible, allosteric, multi-domain proteins.bioRxiv : the preprint server for biology · 2024Article
- Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assay.Journal of computer-aided molecular design · 2024Article
- Lessons Learnt from COVID-19: Computational Strategies for Facing Present and Future Pandemics.International journal of molecular sciences · 2023Review
- Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations.Journal of molecular modeling · 2022Article
- Immunotherapeutic Value of MAP1LC3C and Its Candidate FDA-Approved Drugs Identified by Pan-Cancer Analysis, Virtual Screening and Sensitivity Analysis.Frontiers in pharmacology · 2022Article
- Fine tuning for success in structure-based virtual screening.Journal of computer-aided molecular design · 2021Article
- Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.Molecular diversity · 2021Article
- Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace.Briefings in bioinformatics · 2021Review
- Identification and characterisation of putative drug binding sites in human ATP-binding cassette B5 (ABCB5) transporter.Computational and structural biotechnology journal · 2021Article
- Lapatinib, Nilotinib and Lomitapide Inhibit Haemozoin Formation in Malaria Parasites.Molecules (Basel, Switzerland) · 2020Article
- Virtual screening as a tool to discover new β-haematin inhibitors with activity against malaria parasites.Scientific reports · 2020Article
- Virtual screening for potential inhibitors of β(1,3)-D-glucan synthase as drug candidates against fungal cell wall.Journal of drug assessment · 2020Article
- DockNmine, a Web Portal to Assemble and Analyse Virtual and Experimental Interaction Data.International journal of molecular sciences · 2019Article
- Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.Structure (London, England : 1993) · 2019Article
- Novel FXa Inhibitor Identification through Integration of Ligand- and Structure-Based Approaches.Molecules (Basel, Switzerland) · 2017Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
Abstract
Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target. Despite great advances and successful applications in recent years, a number of issues remain unsolved. Most of the challenges and problems faced when running docking experiments are independent of the specific software used, and can be ascribed to either improper input preparation or to the simplified approaches applied to achieve high-throughput speed. Being aware of approximations and limitations of such methods is essential to prevent errors, deal with misleading results, and increase the success rate of virtual screening campaigns. In this review, best practices and most common issues of docking and virtual screening will be discussed, covering the journey from the design of the virtual experiment to the hit identification.
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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.