A Novel Approach for Efficient Pharmacophore-based Virtual Screening: Method and Applications
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Summary
The algorithm is highly efficient, allowing a fast exploration of the chemical space by virtual screening of huge compound databases, allowing a fast exploration of the chemical space by virtual screening of huge compound databases.
- Type
- article
- Published
- 2009-10-01
- Cited by
- 123
- References
- 52
- Access
- Open access
- OpenAlex
- https://openalex.org/W2000397010
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:1349734
Keywords
Pharmacophore, Virtual screening, Computer science, Drug discovery, Chemical space
References
- FLEXS: a method for fast flexible ligand superposition.
- DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
- Time-efficient flexible superposition of medium-sized molecules
- Fast 3D molecular superposition and similarity search in databases of flexible molecules
- PharmID: Pharmacophore Identification Using Gibbs Sampling
- Efficient overlay of small organic molecules using 3D pharmacophores
- Object recognition and localization via pose clustering
- A genetic algorithm for flexible molecular overlay and pharmacophore elucidation
- Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
- PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
- Common Pharmacophore Identification Using Frequent Clique Detection Algorithm
- Computer-assisted examination of compounds for common three-dimensional substructures
- Multiple-ligand-based virtual screening: methods and applications of the MTree approach.
- GPCR Antitarget Modeling: Pharmacophore Models for Biogenic Amine Binding GPCRs to Avoid GPCR‐Mediated Side Effects
- The Search for the Spatial and Electronic Requirements of a Drug
- Using a genetic algorithm to identify common structural features in sets of ligands.
- Recognition of Largest Common Structural Fragment among a Variety of Chemical Structures
- Identification of Common Functional Configurations Among Molecules
- The Multiple Common Point Set Problem and Its Application to Molecule Binding Pattern Detection
- Generation of multiple pharmacophore hypotheses using multiobjective optimisation techniques
Cited by
- Geração de farmacóforos e classificação de fármacos usando-se complexo proteína-ligando
- Exploring clotrimazole-based pharmacophore: 3D-QSAR studies and synthesis of novel antiplasmodial agents.
- Caseína quinase 1 como alvo para o planejamento de fármacos em mal de Alzheimer
- Discovery of Novel Mycobacterial DNA Gyrase B Inhibitors: In Silico and In Vitro Biological Evaluation
- Towards structure-based protein drug design.
- Novel Mycosin Protease MycP1 Inhibitors Identified by Virtual Screening and 4D Fingerprints
- A Discovery Funnel for Nucleic Acid Binding Drug Candidates
- pharmACOphore: multiple flexible ligand alignment based on ant colony optimization
- Pharmacophore modeling and 3D-QSAR (CoMSIA) studies for structural requirements of some triazine derivatives as G-quadruplex binders for telomerase inhibition
- In silico docking studies of bioactive natural plant products as putative DHFR antagonists
- Ligand-based pharmacophore detection, screening of potential pharmacophore and docking studies, to get effective glycogen synthase kinase inhibitors
- Ligand-based pharmacophore model of N-Aryl and N-Heteroaryl piperazine alpha 1A-adrenoceptors antagonists using GALAHAD.
- Methods and applications of structure based pharmacophores in drug discovery.
- Beware of docking!
- Receptor-based pharmacophore tool for design and development of next-generation drugs
- Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
- Identification of potential HIV-1 integrase strand transfer inhibitors: In silico virtual screening and QM/MM docking studies
- Structural insight into Mycobacterium tuberculosis maltosyl transferase inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics simulations
- Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling.
- Comprehensive structural and functional characterization of the human kinome by protein structure modeling and ligand virtual screening
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