ArticlePLoS computational biology2012
AutoClickChem: click chemistry in silico.
Article in PLoS computational biology, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 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
19 citing papers in PubMed.
- MOZAIC: compound growth via in silico reactions and global optimization using Conformational Space Annealing.Bioinformatics (Oxford, England) · 2026Article
- Machine learning: Python tools for studying biomolecules and drug design.Molecular diversity · 2025Review
- A beginner's approach to deep learning applied to VS and MD techniques.Journal of cheminformatics · 2025Review
- Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches.npj drug discovery · 2025Review
- ChemoDOTS: a web server to design chemistry-driven focused libraries.Nucleic acids research · 2024Article
- Recent Advances in Automated Structure-Based De Novo Drug Design.Journal of chemical information and modeling · 2024Review
- Breathing and tilting: mesoscale simulations illuminate influenza glycoprotein vulnerabilities.bioRxiv : the preprint server for biology · 2022Article
- Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets.Frontiers in pharmacology · 2022Article
- AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization.Journal of cheminformatics · 2020Article
- Optimizing Targeted Inhibitors of P-Glycoprotein Using Computational and Structure-Guided Approaches.Journal of medicinal chemistry · 2019Article
- In Silico Identification of Novel Aromatic Compounds as Potential HIV-1 Entry Inhibitors Mimicking Cellular Receptor CD4.Viruses · 2019Article
- Crius: A novel fragment-based algorithm of de novo substrate prediction for enzymes.Protein science : a publication of the Protein Society · 2018Article
- Scoria: a Python module for manipulating 3D molecular data.Journal of cheminformatics · 2017Article
- Open source molecular modeling.Journal of molecular graphics & modelling · 2016Review
- Microsecond Molecular Dynamics Simulations of Influenza Neuraminidase Suggest a Mechanism for the Increased Virulence of Stalk-Deletion Mutants.The journal of physical chemistry. B · 2016Article
- A graph-based approach to construct target-focused libraries for virtual screening.Journal of cheminformatics · 2016Article
- LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometry.PLoS computational biology · 2014Article
- The future of crystallography in drug discovery.Expert opinion on drug discovery · 2014Review
- AutoGrow 3.0: an improved algorithm for chemically tractable, semi-automated protein inhibitor design.Journal of molecular graphics & modelling · 2013Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
Academic researchers and many in industry often lack the financial resources available to scientists working in "big pharma." High costs include those associated with high-throughput screening and chemical synthesis. In order to address these challenges, many researchers have in part turned to alternate methodologies. Virtual screening, for example, often substitutes for high-throughput screening, and click chemistry ensures that chemical synthesis is fast, cheap, and comparatively easy. Though both in silico screening and click chemistry seek to make drug discovery more feasible, it is not yet routine to couple these two methodologies. We here present a novel computer algorithm, called AutoClickChem, capable of performing many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. As the compounds of these libraries are constructed according to the reactions of click chemistry, they can be easily synthesized for subsequent testing in biochemical assays. Additionally, in silico modeling of click-chemistry products may prove useful in rational drug design and drug optimization. AutoClickChem is based on the pymolecule toolbox, a framework that may facilitate the development of future python-based programs that require the manipulation of molecular models. Both the pymolecule toolbox and AutoClickChem are released under the GNU General Public License version 3 and are available for download from http://autoclickchem.ucsd.edu.
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.