ArticleACS medicinal chemistry letters2022
Contemporary Computational Applications and Tools in Drug Discovery.
Article in ACS medicinal chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 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
24 citing papers in PubMed.
- Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery.Journal of cheminformatics · 2026Article
- Radiotherapy and cytokines: A systems view of immunotherapy and toxicity (Review).International journal of molecular medicine · 2026Review
- ADMET-vault: an interactive framework for real-time ADMET prediction and molecular optimization.Journal of computer-aided molecular design · 2026Article
- Novel 1,2,4-Triazole-Thiopyrimidine Hybrids as COX-2 Inhibitors: Synthesis, ADME Profiling, Antioxidant Activity, and Molecular Docking.BioMed research international · 2026Article
- 3D-QSAR, Molecular Docking, Molecular Dynamics Simulation, and Pharmacokinetic Prediction of 1H-Pyrazolo[3,4-d]pyrimidine Derivatives as PI3Kδ Inhibitors.Current medicinal chemistry · 2026Article
- Comprehensive Phytochemical, Antioxidant, and Antibacterial Analysis ofPharmaceuticals (Basel, Switzerland) · 2025Article
- Phytoconstituents ofACS omega · 2025Article
- Article
- Advances and Challenges in Molecular Docking Applied to Neglected Tropical Diseases.Current medicinal chemistry · 2025Review
- PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology.Methods in molecular biology (Clifton, N.J.) · 2025Article
- FOCUS on NOD2: Advancing IBD Drug Discovery with a User-Informed Machine Learning Framework.ACS medicinal chemistry letters · 2024Article
- Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Total Synthesis as Training for Medicinal Chemistry.ACS medicinal chemistry letters · 2024Article
- Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach.Methods in molecular biology (Clifton, N.J.) · 2024Article
- Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects.Methods in molecular biology (Clifton, N.J.) · 2024Review
- NMR and Docking Calculations Reveal Novel Atomistic Selectivity of a Synthetic High-Affinity Free Fatty Acid vs. Free Fatty Acids in Sudlow's Drug Binding Sites in Human Serum Albumin.Molecules (Basel, Switzerland) · 2023Article
- Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases.Journal of chemical information and modeling · 2023Article
- The experiment is the limit.Nature reviews. Chemistry · 2023Article
- DAIKON: A Data Acquisition, Integration, and Knowledge Capture Web Application for Target-Based Drug Discovery.ACS pharmacology & translational science · 2023Article
- Synthesis and Investigation of Anti-Inflammatory Activity of New Thiourea Derivatives of Naproxen.Pharmaceuticals (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In the past decade or so there has been a dramatic increase in the number of computational applications and tools that have been developed to enable medicinal chemists to prosecute modern drug discovery programs more efficiently. The upsurge of user-friendly, well-designed computational tools that enable structure-based drug design (SBDD) and cheminformatics (CI)-based drug design has equipped the medicinal chemist with an arsenal of tools and applications that significantly augments the entire design process, thereby enhancing the speed and efficiency of the design-make-test-analyze cycle. Modern computational applications and tools transcend all areas of drug discovery, and most savvy medicinal chemists can employ them effectively in a myriad of drug discovery applications. Indeed, the sheer scope and breadth of tools available to the medicinal chemist is vast and, to our knowledge, has not been comprehensively reviewed. In this article we have catalogued many computational tools, platforms, and applications that are currently available, with four main areas highlighted: commercially available tools/platforms, open-source applications, internally developed platforms (software tools developed within a pharma or biotech organization), and artificial intelligence/machine learning-based platforms. For ease of interpretation, for these categories we provide tables organized by vendor or organization name, the name of the application, whether the tool/application is employed predominantly for SBDD or CI-based design, and a summary of the main function of the tools, with associated hyperlinks to vendor Web sites. We have tried to be as comprehensive and as inclusive as possible; however, the pace of development of new and existing tools is so rapid that there may be omissions with respect to newly developed tools and current versions of the software.
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.