Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
出版年份 2020 全文链接
标题
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
作者
关键词
-
出版物
MOLECULES
Volume 25, Issue 20, Pages 4723
出版商
MDPI AG
发表日期
2020-10-17
DOI
10.3390/molecules25204723
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Structural Stability Predicts the Binding Mode of Protein–Ligand Complexes
- (2020) Maciej Majewski et al. Journal of Chemical Information and Modeling
- De novo generation of hit-like molecules from gene expression signatures using artificial intelligence
- (2020) Oscar Méndez-Lucio et al. Nature Communications
- LigBuilder V3: A Multi-Target de novo Drug Design Approach
- (2020) Yaxia Yuan et al. Frontiers in Chemistry
- Fr-PPIChem: An Academic Compound Library Dedicated to Protein–Protein Interactions
- (2020) Nicolas Bosc et al. ACS Chemical Biology
- The Synthesizability of Molecules Proposed by Generative Models
- (2020) Wenhao Gao et al. Journal of Chemical Information and Modeling
- Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket
- (2020) Ann E. Cleves et al. Journal of Chemical Information and Modeling
- Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
- (2020) Javier Vazquez et al. Journal of Chemical Information and Modeling
- SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
- (2020) Alejandro Varela-Rial et al. Journal of Chemical Information and Modeling
- Revealing Acquired Resistance Mechanisms of Kinase-Targeted Drugs Using an on-the-Fly, Function-Site Interaction Fingerprint Approach
- (2020) Zheng Zhao et al. Journal of Chemical Theory and Computation
- High-Throughput Docking Using Quantum Mechanical Scoring
- (2020) Claudio N. Cavasotto et al. Frontiers in Chemistry
- How Do Small Molecule Aggregates Inhibit Enzyme Activity? A Molecular Dynamics Study
- (2020) Mohammad A. Ghattas et al. Journal of Chemical Information and Modeling
- Guidelines for Recurrent Neural Network Transfer Learning-Based Molecular Generation of Focused Libraries
- (2020) Silvia Amabilino et al. Journal of Chemical Information and Modeling
- Generative Network Complex for the Automated Generation of Drug-like Molecules
- (2020) Kaifu Gao et al. Journal of Chemical Information and Modeling
- Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein–Protein Interfaces
- (2020) Natesh Singh et al. Journal of Chemical Information and Modeling
- Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design
- (2020) Yoon Hyeun Oum et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization
- (2020) Alberga Domenico et al. Journal of Chemical Information and Modeling
- Virtual Compound Libraries in Computer-Assisted Drug Discovery
- (2019) Niek van Hilten et al. Journal of Chemical Information and Modeling
- D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankings
- (2019) Zied Gaieb et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Discovery of cyanopyridine scaffold as novel indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors through virtual screening and preliminary hit optimisation
- (2019) Xi Xu et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- An Overview of Scoring Functions Used for Protein–Ligand Interactions in Molecular Docking
- (2019) Jin Li et al. Interdisciplinary Sciences-Computational Life Sciences
- Binding mode information improves fragment docking
- (2019) Célien Jacquemard et al. Journal of Cheminformatics
- Site-Directed Fragment-Based Screening for the Discovery of Protein–Protein Interaction Stabilizers
- (2019) Eline Sijbesma et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning
- (2019) Nobuaki Yasuo et al. Journal of Chemical Information and Modeling
- The Light and Dark Sides of Virtual Screening: What Is There to Know?
- (2019) Aleix Gimeno et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies
- (2019) Tiziana Ginex et al. Future Medicinal Chemistry
- The next level in chemical space navigation: going far beyond enumerable compound libraries
- (2019) Torsten Hoffmann et al. DRUG DISCOVERY TODAY
- QligFEP: an automated workflow for small molecule free energy calculations in Q
- (2019) Willem Jespers et al. Journal of Cheminformatics
- Modulating protein–protein interaction networks in protein homeostasis
- (2019) Mengqi Zhong et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Approaching Target Selectivity by De Novo Drug Design
- (2019) Thomas Fischer et al. Expert Opinion on Drug Discovery
- Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses
- (2019) Célien Jacquemard et al. MOLECULES
- Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking
- (2019) Dávid Bajusz et al. MOLECULES
- Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3
- (2019) Jark Böttcher et al. Nature Chemical Biology
- Revealing Drug Self-Associations into Nano-Entities
- (2019) Marwa M. Dlim et al. ACS Omega
- The current impact of water thermodynamics for small-molecule drug discovery
- (2019) Stefan Geschwindner et al. Expert Opinion on Drug Discovery
- Key Topics in Molecular Docking for Drug Design
- (2019) Pedro H. M. Torres et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Improving ligand 3D shape similarity-based pose prediction with a continuum solvent model
- (2019) Ashutosh Kumar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Water in protein hydration and ligand recognition
- (2019) Manuela Maurer et al. JOURNAL OF MOLECULAR RECOGNITION
- Exploring the Effectiveness of Binding Free Energy Calculations
- (2019) Dibyendu Mondal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model
- (2019) Jing-Wei Liang et al. JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
- Discovery of novel potential selective HDAC8 inhibitors by combine ligand-based, structure-based virtual screening and in-vitro biological evaluation
- (2019) Sudhan Debnath et al. Scientific Reports
- Virtual screening-driven discovery of dual 5-HT6/5-HT2A receptor ligands with pro-cognitive properties
- (2019) Jakub Staroń et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- A Review of Computational Drug Repositioning Approaches
- (2018) Guohua Huang et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
- BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
- (2018) Haohao Fu et al. Journal of Chemical Information and Modeling
- Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks
- (2018) Axel Rudling et al. Journal of Chemical Information and Modeling
- Development and Validation of Molecular Overlays Derived From 3D Hydrophobic Similarity with PharmScreen
- (2018) Javier Vázquez et al. Journal of Chemical Information and Modeling
- Integrated in silico - in vitro strategy for screening of some traditional Egyptian plants for human aromatase inhibitors
- (2018) Hend M. Dawood et al. JOURNAL OF ETHNOPHARMACOLOGY
- Cheminformatics in Drug Discovery, an Industrial Perspective
- (2018) Hongming Chen et al. Molecular Informatics
- Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
- (2018) Hong Zhang et al. MOLECULES
- A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
- (2018) Julia B. Jasper et al. Journal of Cheminformatics
- Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3
- (2018) Ashutosh Kumar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes
- (2018) Johannes Schiebel et al. Nature Communications
- Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay
- (2018) Cheongyun Jang et al. Scientific Reports
- Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
- (2018) Isabella A. Guedes et al. Frontiers in Pharmacology
- Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview
- (2018) Veronica Salmaso et al. Frontiers in Pharmacology
- Deep reinforcement learning for de novo drug design
- (2018) Mariya Popova et al. Science Advances
- Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape- and structure-based virtual screening techniques
- (2018) Giosuè Costa et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Using a Consensus Docking Approach to Predict Adverse Drug Reactions in Combination Drug Therapies for Gulf War Illness
- (2018) Rajeev Jaundoo et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening
- (2018) Viet-Khoa Tran-Nguyen et al. Journal of Chemical Information and Modeling
- Identification of potential aryl hydrocarbon receptor ligands by virtual screening of industrial chemicals
- (2017) Malin Larsson et al. ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
- Exploring the Stability of Ligand Binding Modes to Proteins by Molecular Dynamics Simulations: A Cross-docking Study
- (2017) Kai Liu et al. Journal of Chemical Information and Modeling
- Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization
- (2017) Sabina Podlewska et al. Journal of Chemical Information and Modeling
- Customizable Generation of Synthetically Accessible, Local Chemical Subspaces
- (2017) Joshua Pottel et al. Journal of Chemical Information and Modeling
- Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
- (2017) Zoe Cournia et al. Journal of Chemical Information and Modeling
- The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
- (2017) Rebecca F. Alford et al. Journal of Chemical Theory and Computation
- Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations
- (2017) Kai Liu et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A cross docking pipeline for improving pose prediction and virtual screening performance
- (2017) Ashutosh Kumar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies
- (2017) Zied Gaieb et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Modulators of 14-3-3 Protein–Protein Interactions
- (2017) Loes M. Stevers et al. JOURNAL OF MEDICINAL CHEMISTRY
- Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry
- (2017) Billy J. Williams-Noonan et al. JOURNAL OF MEDICINAL CHEMISTRY
- Arpeggio: A Web Server for Calculating and Visualising Interatomic Interactions in Protein Structures
- (2017) Harry C Jubb et al. JOURNAL OF MOLECULAR BIOLOGY
- FLIP: An assisting software in structure based drug design using fingerprint of protein-ligand interaction profiles
- (2017) Ali Hajiebrahimi et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Dynamic Docking: A Paradigm Shift in Computational Drug Discovery
- (2017) Dario Gioia et al. MOLECULES
- DrugBank 5.0: a major update to the DrugBank database for 2018
- (2017) David S Wishart et al. NUCLEIC ACIDS RESEARCH
- Molecular de-novo design through deep reinforcement learning
- (2017) Marcus Olivecrona et al. Journal of Cheminformatics
- Waterdock 2.0: Water placement prediction for Holo-structures with a pymol plugin
- (2017) Akshay Sridhar et al. PLoS One
- From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns
- (2017) Sebastian Salentin et al. Scientific Reports
- Internal Structure and Preferential Protein Binding of Colloidal Aggregates
- (2016) Da Duan et al. ACS Chemical Biology
- A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin
- (2016) Jelica Vucicevic et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Ligand-based and e-pharmacophore modeling, 3D-QSAR and hierarchical virtual screening to identify dual inhibitors of spleen tyrosine kinase (Syk) and janus kinase 3 (JAK3)
- (2016) Maninder Kaur et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening
- (2016) Eelke B. Lenselink et al. Journal of Chemical Information and Modeling
- Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules
- (2016) Shunichi Takeda et al. Journal of Chemical Information and Modeling
- Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes
- (2016) Andrew Anighoro et al. Journal of Chemical Information and Modeling
- D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions
- (2016) Symon Gathiaka et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Binding mode similarity measures for ranking of docking poses: a case study on the adenosine A2A receptor
- (2016) Andrew Anighoro et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A pose prediction approach based on ligand 3D shape similarity
- (2016) Ashutosh Kumar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Prospective evaluation of shape similarity based pose prediction method in D3R Grand Challenge 2015
- (2016) Ashutosh Kumar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein–Ligand Residence Times
- (2016) Luca Mollica et al. JOURNAL OF MEDICINAL CHEMISTRY
- Modulation of Protein–Protein Interactions for the Development of Novel Therapeutics
- (2016) Ioanna Petta et al. MOLECULAR THERAPY
- Virtual Screening for Potential Allosteric Inhibitors of Cyclin-Dependent Kinase 2 from Traditional Chinese Medicine
- (2016) Fang Lu et al. MOLECULES
- Dynamic undocking and the quasi-bound state as tools for drug discovery
- (2016) Sergio Ruiz-Carmona et al. Nature Chemistry
- The ChEMBL database in 2017
- (2016) Anna Gaulton et al. NUCLEIC ACIDS RESEARCH
- Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
- (2016) Zhe Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery
- (2016) Huiyong Sun et al. Scientific Reports
- Function-specific virtual screening for GPCR ligands using a combined scoring method
- (2016) Albert J. Kooistra et al. Scientific Reports
- A combination of 2D similarity search, pharmacophore, and molecular docking techniques for the identification of vascular endothelial growth factor receptor-2 inhibitors
- (2015) Guanhua Ai et al. ANTI-CANCER DRUGS
- Understanding the challenges of protein flexibility in drug design
- (2015) Dinler A Antunes et al. Expert Opinion on Drug Discovery
- Integration of Ligand and Structure Based Approaches for CSAR-2014
- (2015) Philip Prathipati et al. Journal of Chemical Information and Modeling
- Classification of Current Scoring Functions
- (2015) Jie Liu et al. Journal of Chemical Information and Modeling
- POSIT: Flexible Shape-Guided Docking For Pose Prediction
- (2015) Brian P. Kelley et al. Journal of Chemical Information and Modeling
- Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
- (2015) Ashutosh Kumar et al. Journal of Chemical Information and Modeling
- Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
- (2015) Yvonne Westermaier et al. METHODS
- Molecular Docking and Structure-Based Drug Design Strategies
- (2015) Leonardo Ferreira et al. MOLECULES
- PLIP: fully automated protein–ligand interaction profiler
- (2015) Sebastian Salentin et al. NUCLEIC ACIDS RESEARCH
- Combined structure- and ligand-based virtual screening to evaluate caulerpin analogs with potential inhibitory activity against monoamine oxidase B
- (2015) Vitor Prates Lorenzo et al. Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy
- Beware of docking!
- (2015) Yu-Chian Chen TRENDS IN PHARMACOLOGICAL SCIENCES
- Potential Broad Spectrum Inhibitors of the Coronavirus 3CLpro: A Virtual Screening and Structure-Based Drug Design Study
- (2015) Michael Berry et al. Viruses-Basel
- Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays
- (2015) Mingyun Shen et al. Scientific Reports
- Combined structure- and ligand-based virtual screening to evaluate caulerpin analogs with potential inhibitory activity against monoamine oxidase B
- (2015) Vitor Prates Lorenzo et al. Revista Brasileira de Farmacognosia-Brazilian Journal of Pharmacognosy
- Focused chemical libraries – design and enrichment: an example of protein–protein interaction chemical space
- (2014) Xu Zhang et al. Future Medicinal Chemistry
- Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results
- (2014) Yan Li et al. Journal of Chemical Information and Modeling
- Development of a New De Novo Design Algorithm for Exploring Chemical Space
- (2014) Kazuaki Mishima et al. Molecular Informatics
- Challenges, Applications, and Recent Advances of Protein-Ligand Docking in Structure-Based Drug Design
- (2014) Sam Grinter et al. MOLECULES
- In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion
- (2014) Xian Liu et al. Journal of Cheminformatics
- rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
- (2014) Sergio Ruiz-Carmona et al. PLoS Computational Biology
- Multi-Aspect Candidates for Repositioning: Data Fusion Methods Using Heterogeneous Information Sources
- (2013) A. Arany et al. CURRENT MEDICINAL CHEMISTRY
- Accuracy Assessment and Automation of Free Energy Calculations for Drug Design
- (2013) Clara D. Christ et al. Journal of Chemical Information and Modeling
- Combination of Similarity Rankings Using Data Fusion
- (2013) Peter Willett Journal of Chemical Information and Modeling
- Encoding Protein–Ligand Interaction Patterns in Fingerprints and Graphs
- (2013) Jérémy Desaphy et al. Journal of Chemical Information and Modeling
- 2P2Ichem: focused chemical libraries dedicated to orthosteric modulation of protein–protein interactions
- (2013) Véronique Hamon et al. MedChemComm
- Colloidal Aggregation Affects the Efficacy of Anticancer Drugs in Cell Culture
- (2012) Shawn C. Owen et al. ACS Chemical Biology
- Protein Flexibility and Ligand Recognition: Challenges for Molecular Modeling
- (2012) Francesca Spyrakis et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
- Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
- (2012) Jamel Meslamani et al. Journal of Chemical Information and Modeling
- FRED and HYBRID docking performance on standardized datasets
- (2012) Mark McGann JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
- (2012) Michael M. Mysinger et al. JOURNAL OF MEDICINAL CHEMISTRY
- ZINCPharmer: pharmacophore search of the ZINC database
- (2012) D. R. Koes et al. NUCLEIC ACIDS RESEARCH
- Hydroxybenzothiazoles as New Nonsteroidal Inhibitors of 17β-Hydroxysteroid Dehydrogenase Type 1 (17β-HSD1)
- (2012) Alessandro Spadaro et al. PLoS One
- Protein flexibility in docking and surface mapping
- (2012) Katrina W. Lexa et al. QUARTERLY REVIEWS OF BIOPHYSICS
- DOGS: Reaction-Driven de novo Design of Bioactive Compounds
- (2012) Markus Hartenfeller et al. PLoS Computational Biology
- Integrating structure-based and ligand-based approaches for computational drug design
- (2011) Gregory L Wilson et al. Future Medicinal Chemistry
- Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
- (2011) Fredrik Svensson et al. Journal of Chemical Information and Modeling
- Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
- (2011) G. Madhavi Sastry et al. Journal of Chemical Information and Modeling
- FRED Pose Prediction and Virtual Screening Accuracy
- (2011) Mark McGann Journal of Chemical Information and Modeling
- A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening
- (2011) Steven L. Swann et al. JOURNAL OF MEDICINAL CHEMISTRY
- FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
- (2010) Simon Cross et al. Journal of Chemical Information and Modeling
- Extended-Connectivity Fingerprints
- (2010) David Rogers et al. Journal of Chemical Information and Modeling
- New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
- (2010) Jonathan B. Baell et al. JOURNAL OF MEDICINAL CHEMISTRY
- Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
- (2010) Jianxin Duan et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors
- (2010) Francesco Colizzi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Exhaustive Structure Generation for Inverse-QSPR/QSAR
- (2010) Tomoyuki Miyao et al. Molecular Informatics
- Virtual screening: an endless staircase?
- (2010) Gisbert Schneider NATURE REVIEWS DRUG DISCOVERY
- Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods
- (2010) Christelle Reynès et al. PLoS Computational Biology
- Utilizing Target-Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets
- (2009) Lu Tan et al. Chemical Biology & Drug Design
- Combined Virtual Screening Strategies
- (2009) Alan Talevi et al. Current Computer-Aided Drug Design
- Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
- (2009) Noeris K. Salam et al. Journal of Chemical Information and Modeling
- APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening
- (2009) Violeta I. Pérez-Nueno et al. Journal of Chemical Information and Modeling
- Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening
- (2009) Tomohiro Sato et al. Journal of Chemical Information and Modeling
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
- (2009) Garrett M. Morris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- PubChem: a public information system for analyzing bioactivities of small molecules
- (2009) Y. Wang et al. NUCLEIC ACIDS RESEARCH
- Protein-ligand interaction prediction: an improved chemogenomics approach
- (2008) Laurent Jacob et al. BIOINFORMATICS
- Integrating Structure- and Ligand-Based Virtual Screening: Comparison of Individual, Parallel, and Fused Molecular Docking and Similarity Search Calculations on Multiple Targets
- (2008) Lu Tan et al. ChemMedChem
- Combining Ligand- and Structure-Based Methods in Drug Design Projects
- (2008) Olivier Sperandio et al. Current Computer-Aided Drug Design
- Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods
- (2008) Hui Sun Lee et al. Journal of Chemical Information and Modeling
- FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
- (2008) Timothy J. Cheeseright et al. Journal of Chemical Information and Modeling
- Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein−Ligand Interactions
- (2008) Lu Tan et al. Journal of Chemical Information and Modeling
- Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors
- (2008) Kristin E. D. Coan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Pseudoreceptor models in drug design: bridging ligand- and receptor-based virtual screening
- (2008) Yusuf Tanrikulu et al. NATURE REVIEWS DRUG DISCOVERY
- Similarity Based Docking
- (2007) J. Marialke et al. Journal of Chemical Information and Modeling
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