ReviewJournal of computer-aided molecular design
Recommendations for evaluation of computational methods.
Review in Journal of computer-aided molecular design. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 116 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
116 citing papers in PubMed.
- Virtual Screening-Guided Identification of Candidate USP7-Inhibitory Scaffolds Exhibiting Antiproliferative Activity.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Continuous Inhibition-Zone Modeling and Binary Classification forPharmaceuticals (Basel, Switzerland) · 2026Article
- Computational Analysis of Balanites aegyptiaca Phytochemicals as Inhibitors of Human Pancreatic α-Amylase.Chemistry & biodiversity · 2026Article
- Integrating traditional and modern approaches for comprehensive pharmacophore map validation in drug discovery.Journal of computer-aided molecular design · 2026Review
- Generalizable compound protein interaction prediction with a model incorporating protein structure aware and compound property aware language model representations.Communications chemistry · 2025Article
- Discovery of Novel CRK12 Inhibitors for the Treatment of Human African Trypanosomiasis: An Integrated Computational and Experimental Approach.Pharmaceuticals (Basel, Switzerland) · 2025Article
- An In Silico Approach to Uncover Selective JAK1 Inhibitors for Breast Cancer from Life Chemicals Database.Applied biochemistry and biotechnology · 2025Article
- Network Pharmacology andCurrent pharmaceutical design · 2025Article
- Article
- Efficient substructure feature encoding based on graph neural network blocks for drug-target interaction prediction.Frontiers in pharmacology · 2025Article
- HDBind: encoding of molecular structure with hyperdimensional binary representations.Scientific reports · 2024Article
- Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies.Molecules (Basel, Switzerland) · 2024Review
- Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.Journal of computer-aided molecular design · 2024Article
- Elucidating Chiral Resolution of Aromatic Amino Acids Using Glycopeptide Selectors: A Combined Molecular Docking and Chromatographic Study.International journal of molecular sciences · 2024Article
- HyperPCM: Robust Task-Conditioned Modeling of Drug-Target Interactions.Journal of chemical information and modeling · 2024Article
- On the relevance of query definition in the performance of 3D ligand-based virtual screening.Journal of computer-aided molecular design · 2024Article
- Sulfonamide Derivatives: Recent Compounds with Potent Anti-alzheimer's Disease Activity.Central nervous system agents in medicinal chemistry · 2024Review
- Updating the Pharmacological Effects of α-Mangostin Compound and Unraveling Its Mechanism of Action: A Computational Study Review.Drug design, development and therapy · 2024Review
- Selenium Organic Content Prediction in Jengkol (Molecules (Basel, Switzerland) · 2023Article
- Anti-Alopecia Activity of Coumarin Derivatives Isolated fromPharmaceuticals (Basel, Switzerland) · 2023Article
56 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
2 authors.
Funding
Abstract
The field of computational chemistry, particularly as applied to drug design, has become increasingly important in terms of the practical application of predictive modeling to pharmaceutical research and development. Tools for exploiting protein structures or sets of ligands known to bind particular targets can be used for binding-mode prediction, virtual screening, and prediction of activity. A serious weakness within the field is a lack of standards with respect to quantitative evaluation of methods, data set preparation, and data set sharing. Our goal should be to report new methods or comparative evaluations of methods in a manner that supports decision making for practical applications. Here we propose a modest beginning, with recommendations for requirements on statistical reporting, requirements for data sharing, and best practices for benchmark preparation and usage.
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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.