ReviewMolecules (Basel, Switzerland)2020
A Review on Applications of Computational Methods in Drug Screening and Design.
Review in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 207 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.
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Who cites it
207 citing papers in PubMed.
- A molecular modeling and machine learning-based approach for the identification of potential human ALOX15 inhibitors.Journal of molecular modeling · 2026Article
- Beyond Conventional: A Review of Phytochemical-Hydrogel Systems Enhanced by AI and 3D Printing for Chronic Wound Management.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Review
- Caspase-1 inhibition: mechanistic insights and comprehensive review of reported inhibitors to date.Inflammopharmacology · 2026Review
- Multimodal deep learning with a joint uncertainty quantification scheme for drug-target interaction prediction.Molecular diversity · 2026Article
- Neurofilament Light Disordered Tail Mutations Reshape Its Self-Assembled Network Structure.Journal of the American Chemical Society · 2026Article
- AI-driven computational drug design: tools, workflow and challenges.RSC advances · 2026Review
- Machine Learning and Virtual Screening Methods to Discover Potential Cyclin-Dependent Kinase 2 (CDK2) Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- 3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table.Journal of chemical information and modeling · 2026Article
- Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis.Molecules (Basel, Switzerland) · 2026Article
- Natural Products in Epilepsy Treatment: From Traditional Medicine Towards Computational Drug Discovery.Current issues in molecular biology · 2026Review
- TSEDTA: a transformer-based neural network with SMILES transformer and ESM2 embeddings for drug-target binding affinity prediction.Bioinformatics (Oxford, England) · 2026Article
- Integrating AI into next-generation PROTAC Engineering: a comprehensive toolkit for rational PROTAC design.Molecular diversity · 2026Review
- Repurposing piroxicam for antithrombotic and cardiopulmonary protection: Pharmacological rationale and therapeutic potential.Indian journal of pharmacology · 2026Article
- 3D-QSAR and free energy landscape analysis for predicting novel JAK3 inhibitors in rheumatoid arthritis therapy.Scientific reports · 2026Article
- Structure-Guided Repurposing of Approved Drugs Identifies Aprepitant and Mavorixafor as Putative δ-Opioid Receptor Agonist Candidates.International journal of molecular sciences · 2026Article
- CDK4/6 Inhibitors for Breast Cancer Therapy-A Review of Clinical Trials, Structural and Computational Approaches.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Article
- Computational Insights into Flavonoids for ADAMTS-5 Exosite Inhibition in Knee Osteoarthritis: Docking, MD Simulations, and Machine Learning-Guided Structure Prediction.Molecules (Basel, Switzerland) · 2026Article
- Metabolic Stability of Fluorinated Small Molecules: A Physical Organic Chemistry Perspective.Journal of medicinal chemistry · 2026Review
- Uncovering novel therapeutics for schizophrenia: a multitarget approach using the CANDO platform.bioRxiv : the preprint server for biology · 2026Article
147 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
3 authors.
Funding
Abstract
Drug development is one of the most significant processes in the pharmaceutical industry. Various computational methods have dramatically reduced the time and cost of drug discovery. In this review, we firstly discussed roles of multiscale biomolecular simulations in identifying drug binding sites on the target macromolecule and elucidating drug action mechanisms. Then, virtual screening methods (e.g., molecular docking, pharmacophore modeling, and QSAR) as well as structure- and ligand-based classical/de novo drug design were introduced and discussed. Last, we explored the development of machine learning methods and their applications in aforementioned computational methods to speed up the drug discovery process. Also, several application examples of combining various methods was discussed. A combination of different methods to jointly solve the tough problem at different scales and dimensions will be an inevitable trend in drug screening and design.
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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.