ReviewComputational and structural biotechnology journal2013
Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery.
Review in Computational and structural biotechnology journal, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 64 papers.
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Who cites it
64 citing papers in PubMed.
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- Integrating AI-Based Protein Modeling and Fragment Molecular Orbital Analysis for Structure-Based Drug Design.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Identification of Antibacterial Hits Associated with Penicillin-Binding Protein 2 inDrug design, development and therapy · 2026Article
- Exploring propolis-derived compounds as quorum sensing inhibitors for Candida albicans: a molecular docking and dynamics simulations study.Scientific reports · 2025Article
- Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations.Frontiers in chemistry · 2025Article
- Long way up: rethink diseases in light of phase separation and phase transition.Protein & cell · 2024Review
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- Docking Studies on Biomolecules from Marine Microalga Skeletonema costatum Against Hemolysin Protein of Bioluminescence Disease-Causing Vibrio harveyi.Current microbiology · 2023Article
- Multitarget Potential of Phytochemicals from Traditional Medicinal Tree,Molecules (Basel, Switzerland) · 2023Article
- Molecular modeling of potent novel sulfonamide derivatives as non-peptide small molecule anti-COVID 19 agents.Journal of biomolecular structure & dynamics · 2022Article
- Synthesis of acetamidosulfonamide derivatives with antioxidative and QSAR studies.EXCLI journal · 2022Article
- Application of Artificial Intelligence in Discovery and Development of Anticancer and Antidiabetic Therapeutic Agents.Evidence-based complementary and alternative medicine : eCAM · 2022Review
- Molecular Modeling Targeting Transmembrane Serine Protease 2 (TMPRSS2) as an Alternative Drug Target Against Coronaviruses.Current drug targets · 2022Review
- mRNA - A game changer in regenerative medicine, cell-based therapy and reprogramming strategies.Advanced drug delivery reviews · 2021Review
- Guiding the Immune Response to a Conserved Epitope in MSP2, an Intrinsically Disordered Malaria Vaccine Candidate.Vaccines · 2021Article
- Automation and data-driven design of polymer therapeutics.Advanced drug delivery reviews · 2021Review
- Mutations of Intrinsically Disordered Protein Regions Can Drive Cancer but Lack Therapeutic Strategies.Biomolecules · 2021Article
- X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of AAngewandte Chemie (International ed. in English) · 2020Article
4 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
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The past decade has witnessed a paradigm shift in preclinical drug discovery with structure-based drug design (SBDD) making a comeback while high-throughput screening (HTS) methods have continued to generate disappointing results. There is a deficit of information between identified hits and the many criteria that must be fulfilled in parallel to convert them into preclinical candidates that have a real chance to become a drug. This gap can be bridged by investigating the interactions between the ligands and their receptors. Accurate calculations of the free energy of binding are still elusive; however progresses were made with respect to how one may deal with the versatile role of water. A corpus of knowledge combining X-ray structures, bioinformatics and molecular modeling techniques now allows drug designers to routinely produce receptor homology models of increasing quality. These models serve as a basis to establish and validate efficient rationales used to tailor and/or screen virtual libraries with enhanced chances of obtaining hits. Many case reports of successful SBDD show how synergy can be gained from the combined use of several techniques. The role of SBDD with respect to two different classes of widely investigated pharmaceutical targets: (a) protein kinases (PK) and (b) G-protein coupled receptors (GPCR) is discussed. Throughout these examples prototypical situations covering the current possibilities and limitations of SBDD are presented.
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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.