A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents
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Summary
The results indicate that, using the proposed protocol, it is possible to retrieve almost 20 more times multi-targeted compounds in the first 1% of the ranked list than what is expected from a uniform distribution of the active ones in the virtual screening database.
- Type
- article
- Published
- 2018-02-08
- Cited by
- 15
- References
- 44
- Access
- Open access
- OpenAlex
- https://openalex.org/W2787363731
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:3599624
Keywords
Cancer, Virtual screening, Protocol (science), Broad spectrum, Cancer cell lines
References
- In-Silico Approaches to Multi-target Drug Discovery
- QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review
- Characteristics of cell lines established from human gastric carcinoma.
- Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
- Desirability‐based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
- GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design
- Integrated QSAR study for inhibitors of hedgehog signal pathway against multiple cell lines:a collaborative filtering method
- How to design multi-target drugs
- Multifunctional compounds: smart molecules for multifactorial diseases.
- Identification of molecular subtypes of gastric cancer with different responses to PI3-kinase inhibitors and 5-fluorouracil.
- Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches
- Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?
- Global Analysis Reveals Families of Chemical Motifs Enriched for hERG Inhibitors
- Prioritizing Hits with Appropriate Trade‐Offs Between HIV‐1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability‐Based Multiobjective Optimization and Ranking
- Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem
- Molecular Evolution of a Peptide GPCR Ligand Driven by Artificial Neural Networks
- Trust, but verify: On the importance of chemical structure curation in cheminformatics and QSAR modeling research
- New elements for an updated classification of the carcinomas of the stomach.
- Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures
- Resistance of Cancer Cells to Targeted Therapies Through the Activation of Compensating Signaling Loops
Cited by
- Challenges with multi-objective QSAR in drug discovery
- CompScore: boosting structure-based virtual screening performance by incorporating docking scoring functions components into consensus scoring
- Ensemble-based modeling of chemical compounds with antimalarial activity.
- Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT, QSAR and docking approaches
- TranScreen: Transfer Learning on Graph-Based Anti-Cancer Virtual Screening Model
- A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing
- Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
- Artificial intelligence in drug discovery: recent advances and future perspectives
- A primer on applying AI synergistically with domain expertise to oncology.
- Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study
- Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease
- Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands
- Affinity Purification and Molecular Characterization of Angiotensin-Converting Enzyme (ACE)-Inhibitory Peptides from Takifugu flavidus
- Synthesis, cytotoxicity, apoptosis-inducing activity and molecular docking studies of novel isatin–podophyllotoxin hybrids
- Discovering molecules and plants with potential activity against gastric cancer: an in silico ensemble-based modeling analysis
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