ReviewExpert opinion on drug discovery2016
Getting the most out of PubChem for virtual screening.
Review in Expert opinion on drug discovery, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 105 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
105 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Meta-analysis and review of in silico methods in drug discovery - part 1: technological evolution and trends from big data to chemical space.The pharmacogenomics journal · 2025Pooled it
- Exploring the renoprotective potential of Beta vulgaris in diabetic nephropathy: an integrated network pharmacology, molecular docking and dynamics simulation study.Molecular diversity · 2026Article
- Mechanisms of Xiangxue decoction in treating COVID-19 via HPLC‒Q-TOF‒MS/MS, network pharmacology, molecular docking and molecular dynamics simulation.Scientific reports · 2026Article
- Discovery of potential RSV fusion protein inhibitors from benzimidazole derivatives using QSAR, molecular docking, and ADMET evaluation methods.Molecular diversity · 2026Article
- AI-driven nanomedicine for cancer theranostics.Molecular cancer · 2026Review
- HSPA8 is a biomarker associated with prognosis and immunity in skin cutaneous melanoma.Discover oncology · 2026Article
- ATF3 and HNF4A: an oxidative phosphorylation and cholesterol homeostasis-associated diagnostic and therapeutic repurposing framework target for metabolic dysfunction-associated steatohepatitis patients.Frontiers in medicine · 2026Article
- Isoviolanthin suppresses IL-1β-induced inflammatory and catabolic responses in chondrocytes.Frontiers in pharmacology · 2026Article
- Artificial intelligence and multi-omics nominate TAZ as an insomnia-related diagnostic and druggable target for Parkinson's disease patients.Frontiers in aging neuroscience · 2026Article
- Itaconate modulates myeloid inflammation in myocardial infarction via metabolic and structural reprogramming.Genes & genomics · 2026Article
- Article
- Computational insights into synergistic mechanisms of PD-901 and 5-azacitidine targeting PTPN11 (SHP2) E76K mutation in juvenile myelomonocytic leukemia.Frontiers in bioinformatics · 2026Article
- Bisphenol A induces ototoxic injury by ferroptosis pathway: integrated analysis of network toxicology, RNA-sequencing and experimental validation.Frontiers in molecular neuroscience · 2026Article
- Integrated Molecular Docking and Dynamic Simulations Reveal Glycyrrhizic Acid Alleviates Allergic Rhinitis in Rats by Inhibiting the TLR4/NF-κB/IL-1β Pathway.Journal of immunology research · 2026Article
- Deciphering the pharmacological mechanisms of salidroside in cervical cancer by combining network pharmacology, molecular docking, and in vitro studies.Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2025Article
- Integrative Metabolomics, Pharmacoinformatics and Experimental Studies Reveal the Neuroprotective Potential ofMarine drugs · 2025Article
- Network Pharmacology and Experimental Evidence Identify the Mechanism of Astragaloside IV against Henoch-Schönlein Purpura Nephritis.Cell biochemistry and biophysics · 2025Article
- The potential mechanism and immunomodulatory effect of gut microbiota-derived metabolites in the treatment of gastric cancer by integrating network pharmacology and molecular docking.Clinical and experimental medicine · 2025Article
- Carnosic acid alleviated periodontitis by inhibiting ferroptosis via the Nrf2/GPX4 pathway.BMC oral health · 2025Article
- Exploring the Therapeutic Potential of Epigallocatechin-3-gallate (Green Tea) in Periodontitis Using Network Pharmacology and Molecular Modeling Approach.International journal of molecular sciences · 2025Article
45 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
1 author.
Funding
Abstract
introductionWith the emergence of the 'big data' era, the biomedical research community has great interest in exploiting publicly available chemical information for drug discovery. PubChem is an example of public databases that provide a large amount of chemical information free of charge. AREAS COVERED: This article provides an overview of how PubChem's data, tools, and services can be used for virtual screening and reviews recent publications that discuss important aspects of exploiting PubChem for drug discovery. EXPERT OPINION: PubChem offers comprehensive chemical information useful for drug discovery. It also provides multiple programmatic access routes, which are essential to build automated virtual screening pipelines that exploit PubChem data. In addition, PubChemRDF allows users to download PubChem data and load them into a local computing facility, facilitating data integration between PubChem and other resources. PubChem resources have been used in many studies for developing bioactivity and toxicity prediction models, discovering polypharmacologic (multi-target) ligands, and identifying new macromolecule targets of compounds (for drug-repurposing or off-target side effect prediction). These studies demonstrate the usefulness of PubChem as a key resource for computer-aided drug discovery and related area.
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.