ReviewMethods in molecular biology (Clifton, N.J.)2024
Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects.
Review in Methods in molecular biology (Clifton, N.J.), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 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
19 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Peptides Evaluated In Silico, In Vitro, and In Vivo as Therapeutic Tools for Obesity: A Systematic Review.International journal of molecular sciences · 2024Pooled it
- ADMET-XSpec: A Tool for Systematic Cross-Species Data Integration in ADMET Prediction.Chemical research in toxicology · 2026Article
- Computational Identification of Potential RSV L-RdRp Inhibitors with Predicted Superior Activity and Safety Profiles over Remdesivir Using QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Thermostability Engineering in Therapeutic Antioxidant Enzymes: From Molecular Fundamentals to Oxidative Stress Applications.International journal of molecular sciences · 2026Review
- Review
- Identification of low-toxicity DNA topoisomerase I inhibitors with potential blood-brain barrier penetrability for glioblastoma therapy: structure-based virtual screening reveals promising novel Scaffolds.Molecular diversity · 2026Article
- Molecular mechanisms and structure-activity relationships of natural polysaccharides in ameliorating type 2 diabetes mellitus: a comprehensive review.Frontiers in nutrition · 2026Review
- Drug Discovery Strategies for Kallikrein-Related Peptidases.International journal of molecular sciences · 2025Review
- Application of Data-Centric Supervised Machine Learning to Predict Phenotypic Activity Against Clinically Relevant Stages ofPharmaceutics · 2025Article
- Identification of hub necroptosis-related targets and discovery of potential natural inhibitors in ulcerative colitis based on bioinformatics and computer-aided drug design.Journal of computer-aided molecular design · 2025Article
- Investigation of the Binding Characteristics of Agonists and Various Antagonists Targeting Histamine 1 Receptor.Pharmaceutical research · 2025Article
- Network Pharmacology-Driven Sustainability: AI and Multi-Omics Synergy for Drug Discovery in Traditional Chinese Medicine.Pharmaceuticals (Basel, Switzerland) · 2025Review
- In Silico Exploration of Natural Antioxidants for Sepsis Drug Discovery.Molecules (Basel, Switzerland) · 2025Article
- Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation.Journal of chemical information and modeling · 2025Article
- Article
- Unveiling the Anti-Obesity Potential of Thunder God Vine: Network Pharmacology and Computational Insights into Celastrol-like Molecules.International journal of molecular sciences · 2024Article
- In silico and ADMET molecular analysis targeted to discover novel anti-inflammatory drug candidates as COX-2 inhibitors from specific metabolites ofBiochemistry and biophysics reports · 2024Article
- ChemoDOTS: a web server to design chemistry-driven focused libraries.Nucleic acids research · 2024Article
- Exploring Herbal Compounds as Targeted Therapies for Breast Cancer: Insights from Network Pharmacology, Molecular Docking, MD Simulation, ADME-Toxicity and DFT Profiles.Iranian journal of pharmaceutical research : IJPRArticle
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical compounds that align a set of desired physicochemical and biological properties. In its most common form, it involves the identification and/or modification of an active scaffold (or the combination of known active scaffolds), although de novo drug design from scratch is also possible. Traditionally, the drug discovery and design processes have focused on the molecular determinants of the interactions between drug candidates and their known or intended pharmacological target(s). Nevertheless, in modern times, drug discovery and design are conceived as a particularly complex multiparameter optimization task, due to the complicated, often conflicting, property requirements.This chapter provides an updated overview of in silico approaches for identifying active scaffolds and guiding the subsequent optimization process. Recent groundbreaking advances in the field have also analyzed the integration of state-of-the-art machine learning approaches in every step of the drug discovery process (from prediction of target structure to customized molecular docking scoring functions), integration of multilevel omics data, and the use of a diversity of computational approaches to assist target validation and assess plausible binding pockets.
Indexed as
Identifiers
37676590What 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.