Related references
Note: Only part of the references are listed.Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2
Gabriela Bitencourt-Ferreira et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Review about Structure and Evaluation of Reactivators of Acetylcholinesterase Inhibited with Neurotoxic Organophosphorus Compounds
Jose Daniel Figueroa-Villar et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Machine Learning-Based Scoring Functions, Development and Applications with SAnDReS
Gabriela Bitencourt-Ferreira et al.
CURRENT MEDICINAL CHEMISTRY (2021)
The impact of compound library size on the performance of scoring functions for structure-based virtual screening
Louison Fresnais et al.
BRIEFINGS IN BIOINFORMATICS (2021)
Machine-Learning-Based Approach to Decode the Influence of Nanomaterial Properties on Their Interaction with Cells
Ajay Vikram Singh et al.
ACS APPLIED MATERIALS & INTERFACES (2021)
Evolutionary artificial intelligence based peptide discoveries for effective Covid-19 therapeutics
Ritika Kabra et al.
BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE (2021)
ConBr lectin modulates MAPKs and Akt pathways and triggers autophagic glioma cell death by a mechanism dependent upon caspase-8 activation
Ingrid A. Wolin et al.
BIOCHIMIE (2021)
Na, K-ATPase as a Biological Target for Gold(III) Complexes: A Theoretical and Experimental Approach
Aleksandra M. Bondzic et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Evidence of Protein Binding by a Nucleopeptide Based on a Thymine-decorated L-Diaminopropanoic Acid through CD and In Silico Studies
Valentina Roviello et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Electrostatic Potential Energy in Protein-Drug Complexes
Gabriela Bitencourt-Ferreira et al.
CURRENT MEDICINAL CHEMISTRY (2021)
The Impact of Crystallographic Data for the Development of Machine Learning Models to Predict Protein-Ligand Binding Affinity
Martina Veit-Acosta et al.
CURRENT MEDICINAL CHEMISTRY (2021)
Emerging Application of Nanorobotics and Artificial Intelligence To Cross the BBB: Advances in Design, Controlled Maneuvering, and Targeting of the Barriers
Ajay Vikram Singh et al.
ACS CHEMICAL NEUROSCIENCE (2021)
Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3D-QSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations
Jingyu Zhu et al.
CURRENT COMPUTER-AIDED DRUG DESIGN (2020)
Protein Interaction Domains and Post-Translational Modifications: Structural Features and Drug Discovery Applications
Marian Vincenzi et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Recent Theoretical Studies Concerning Important Tropical Infections
Marcus Tullius Scotti et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Targeted therapy for breast cancer in older patients
Noam Ponde et al.
JOURNAL OF GERIATRIC ONCOLOGY (2020)
Computational Analysis of Dipyrone Metabolite 4-Aminoantipyrine As A Cannabinoid Receptor 1 Agonist
Silvana Russo et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Taba: A Tool to Analyze the Binding Affinity
Amauri Duarte da Silva et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Urea Transporters Identified as Novel Diuretic Drug Targets
Min Li et al.
CURRENT DRUG TARGETS (2020)
Structural Basis for Inhibition of Enoyl-[Acyl Carrier Protein] Reductase (InhA) from Mycobacterium tuberculosis
Mauricio Boff de Avila et al.
CURRENT MEDICINAL CHEMISTRY (2020)
From Recognition to Reaction Mechanism: An Overview on the Interactions between HIV-1 Protease and its Natural Targets
Monsurat M. Lawal et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Advanced in Silico Methods for the Development of Anti-Leishmaniasis and Anti-Trypanosomiasis Agents
Amit Kumar Halder et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Biopolymer Substrates in Buccal Drug Delivery: Current Status and Future Trend
Bo Sun et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Hybrid Imidazole-Pyridne Derivatives: An Approach to Nevel Anticancer DNA Intercalators
Claudiu N. Lungu et al.
CURRENT MEDICINAL CHEMISTRY (2020)
Impact of the Protein Data Bank on antineoplastic approvals
John D. Westbrook et al.
DRUG DISCOVERY TODAY (2020)
Targeting CDK2 in cancer: challenges and opportunities for therapy
Solomon Tadesse et al.
DRUG DISCOVERY TODAY (2020)
Optimization of pyrrolizine-based Schiff bases with 4-thiazolidinone motif: Design, synthesis and investigation of cytotoxicity and anti-inflammatory potency
Ahmed M. Shawky et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2020)
Endocrine therapy for hormone receptor-positive, HER2-negative metastatic breast cancer: extending endocrine sensitivity
Antonio Frassoldati et al.
FUTURE ONCOLOGY (2020)
Gypensapogenin H from hydrolyzate of total Gynostemma pentaphyllum saponins induces apoptosis in human breast carcinoma cells
Xiaoshu Zhang et al.
NATURAL PRODUCT RESEARCH (2020)
The Ongoing Search for Biomarkers of CDK4/6 Inhibitor Responsiveness in Breast Cancer
Scott F. Schoninger et al.
MOLECULAR CANCER THERAPEUTICS (2020)
Cellular senescence: from anti-cancer weapon to anti-aging target
Lifeng Yuan et al.
SCIENCE CHINA-LIFE SCIENCES (2020)
Development of CDK2 and CDK5 Dual Degrader TMX-2172
Mingxing Teng et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Strategies for Increasing the Effectiveness of Aromatase Inhibitors in Locally Advanced Breast Cancer: An Evidence-Based Review on Current Options
Giulia Grizzi et al.
CANCER MANAGEMENT AND RESEARCH (2020)
The data universe of structural biology
Helen M. Berman et al.
IUCRJ (2020)
Discovery of Aptamers Targeting the Receptor-Binding Domain of the SARS-CoV-2 Spike Glycoprotein
Yanling Song et al.
ANALYTICAL CHEMISTRY (2020)
A mutant of Pseudoalteromonas carrageenovora arylsulfatase with enhanced enzyme activity and its potential application in improvement of the agar quality
Yanbing Zhu et al.
FOOD CHEMISTRY (2020)
Repositioning of 8565 Existing Drugs for COVID-19
Kaifu Gao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies
Rohit Batra et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Comprehensive Prediction of Molecular Recognition in a Combinatorial Chemical Space Using Machine Learning
Alexander T. Taguchi et al.
ACS COMBINATORIAL SCIENCE (2020)
Artificial Intelligence and Machine Learning in Computational Nanotoxicology: Unlocking and Empowering Nanomedicine
Ajay Vikram Singh et al.
ADVANCED HEALTHCARE MATERIALS (2020)
Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently
Douglas B. Kell et al.
BIOCHEMICAL JOURNAL (2020)
Artificial Intelligence and Machine Learning Empower Advanced Biomedical Material Design to Toxicity Prediction
Ajay Vikram Singh et al.
ADVANCED INTELLIGENT SYSTEMS (2020)
AAE-SC: A scRNA-Seq Clustering Framework Based on Adversarial Autoencoder
Yulun Wu et al.
IEEE ACCESS (2020)
In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line
Fabian Adakole Ikwu et al.
JOURNAL OF GENETIC ENGINEERING AND BIOTECHNOLOGY (2020)
nAPOLI: A Graph-Based Strategy to Detect and Visualize Conserved Protein-Ligand Interactions in Large-Scale
Alexandre V. Fassio et al.
IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS (2020)
Exploring the computational methods for protein-ligand binding site prediction
Jingtian Zhao et al.
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL (2020)
Twenty years of bioinformatics research for protease-specific substrate and cleavage site prediction: a comprehensive revisit and benchmarking of existing methods
Fuyi Li et al.
BRIEFINGS IN BIOINFORMATICS (2019)
Advances in Docking
Vladimir B. Sulimov et al.
CURRENT MEDICINAL CHEMISTRY (2019)
Investigation of MI-2 analogues as MALT1 inhibitors to treat of diffuse large B-Cell lymphoma through combined molecular dynamics simulation, molecular docking and QSAR techniques and design of new inhibitors
Hossein Safarizadeh et al.
JOURNAL OF MOLECULAR STRUCTURE (2019)
Updates to Binding MOAD (Mother of All Databases): Polypharmacology Tools and Their Utility in Drug Repurposing
Richard D. Smith et al.
JOURNAL OF MOLECULAR BIOLOGY (2019)
Advances in the Understanding of the Cannabinoid Receptor 1-Focusing on the Inverse Agonists Interactions
Silvana Russo et al.
CURRENT MEDICINAL CHEMISTRY (2019)
Machine Learning for Molecular Modelling in Drug Design
Pedro J. Ballester
BIOMOLECULES (2019)
A novel protein descriptor for the prediction of drug binding sites
Mingjian Jiang et al.
BMC BIOINFORMATICS (2019)
Chemistry, Screening, and the Democracy of Publishing
Gerald H. Lushington
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2019)
One century of ConA and 40 years of ConBr research: A structural review
Benildo Sousa Cavada et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2019)
A Point of Inflection and Reflection on Systems Chemical Biology
Eachan O. Johnson et al.
ACS CHEMICAL BIOLOGY (2019)
Design, synthesis and molecular docking of novel pyrazolo [1,5-a] [1,3,5] triazine derivatives as CDK2 inhibitors
Khulood H. Oudah et al.
BIOORGANIC CHEMISTRY (2019)
Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin S
Yuwei Yang et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2019)
Virtual screening identified compounds that bind to cyclin dependent kinase 2 and prevent herpes simplex virus type 1 replication and reactivation in neurons
Daiane J. Viegas et al.
ANTIVIRAL RESEARCH (2019)
Data Integration of Hybrid Microarray and Single Cell Expression Data to Enhance Gene Network Inference
Wei Zhang et al.
CURRENT BIOINFORMATICS (2019)
Integration of Bioinformatics and in vitro Analysis Reveal Anti-leishmanial Effects of Azithromycin and Nystatin
Irum Jehangir et al.
CURRENT BIOINFORMATICS (2019)
Cyclin-Dependent Kinase 2 in Cellular Senescence and Cancer. A Structural and Functional Review
Priscylla Andrade Volkart et al.
CURRENT DRUG TARGETS (2019)
Multiple effects of CDK4/6 inhibition in cancer: From cell cycle arrest to immunomodulation
Mara Bonelli et al.
BIOCHEMICAL PHARMACOLOGY (2019)
Advances and challenges in drug design against tuberculosis: application of in silico approaches
Alexey Aleksandrov et al.
EXPERT OPINION ON DRUG DISCOVERY (2019)
Differences of cyclin-dependent kinase 4/6 inhibitor, palbociclib and abemaciclib, in breast cancer
Kenji Tamura
JAPANESE JOURNAL OF CLINICAL ONCOLOGY (2019)
Development and evaluation of a deep learning model for protein-ligand binding affinity prediction
Marta M. Stepniewska-Dziubinska et al.
BIOINFORMATICS (2018)
Development of CDK-targeted scoring functions for prediction of binding affinity
Nayara Maria Bernhardt Levin et al.
BIOPHYSICAL CHEMISTRY (2018)
Development of a machine-learning model to predict Gibbs free energy of binding for protein-ligand complexes
Gabriela Bitencourt-Ferreira et al.
BIOPHYSICAL CHEMISTRY (2018)
Development of machine learning models to predict inhibition of 3-dehydroquinate dehydratase
Mauricio Boff de Avila et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2018)
Docking of Natural Products Against Neurodegenerative Diseases: General Concepts
Frederico F. Ribeiro et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2018)
In Silico Studies Targeting G-protein Coupled Receptors for Drug Research Against Parkinsons Disease
Agostinho Lemos et al.
CURRENT NEUROPHARMACOLOGY (2018)
Role of Topological, Electronic, Geometrical, Constitutional and Quantum Chemical Based Descriptors in QSAR: mPGES-1 as a Case Study
Ashish Gupta et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2018)
Network-based technologies for early drug discovery
Chris Fotis et al.
DRUG DISCOVERY TODAY (2018)
Crystal structure of DlyL, a mannose-specific lectin from Dioclea lasiophylla Mart. Ex Benth seeds that display cytotoxic effects against C6 glioma cells
Rodrigo Bainy Leal et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2018)
Structural studies and nociceptive activity of a native lectin from Platypodium elegans seeds (nPELa)
Benildo Sousa Cavada et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2018)
Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery
Nicholas Ekow Thomford et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2018)
Pre-clinical effects of metformin and aspirin on the cell lines of different breast cancer subtypes
Maria Eduarda Azambuja Amaral et al.
INVESTIGATIONAL NEW DRUGS (2018)
Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ Protein
Poliany G. Freitas et al.
LETTERS IN DRUG DESIGN & DISCOVERY (2018)
Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization
Claudio N. Cavasotto et al.
FRONTIERS IN CHEMISTRY (2018)
Learning protein binding affinity using privileged information
Wajid Arshad Abbasi et al.
BMC BIOINFORMATICS (2018)
Anisotropic Gold Nanostructures: Optimization via in Silico Modeling for Hyperthermia
Ajay Vikram Singh et al.
ACS APPLIED NANO MATERIALS (2018)
Structural studies of a vasorelaxant lectin from Dioclea reflexa Hook seeds: Crystal structure, molecular docking and dynamics
Vanir Reis Pinto-Junior et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2017)
Large-Scale Structure-Based Prediction and Identification of Novel Protease Substrates Using Computational Protein Design
Manasi A. Pethe et al.
JOURNAL OF MOLECULAR BIOLOGY (2017)
Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease
Val Oliveira Pintro et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2017)
A Practical Guide to Molecular Docking and Homology Modelling for Medicinal Chemists
Anna E. Lohning et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2017)
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Alejandro Crespo et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2017)
Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2
Mauricio Boff de Avila et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2017)
Understanding the Structural Basis for Inhibition of Cyclin-Dependent Kinases. New Pieces in the Molecular Puzzle
Nayara M. Bernhardt Levin et al.
CURRENT DRUG TARGETS (2017)
Virtual Screening for the Development of Dual-Inhibitors Targeting Topoisomerase IB and Tyrosyl-DNA Phosphodiesterase 1
Francesca Cardamone et al.
CURRENT DRUG TARGETS (2017)
Supervised Machine Learning Methods Applied to Predict Ligand-Binding Affinity
Gabriela S. Heck et al.
CURRENT MEDICINAL CHEMISTRY (2017)
Targeting Multiple Cyclin-Dependent Kinases (CDKs): A New Strategy for Molecular Docking Studies
Walter Filgueira de Azevedo
CURRENT DRUG TARGETS (2016)
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology
Michael K. Gilson et al.
NUCLEIC ACIDS RESEARCH (2016)
SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions
Mariana Morrone Xavier et al.
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING (2016)
Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design
Maricarmen Hernandez-Rodriguez et al.
CURRENT MEDICINAL CHEMISTRY (2016)
Computational strategies for the design of new enzymatic functions
K. Swiderek et al.
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS (2015)
3D-QSAR (CoMFA, CoMFA-RG, CoMSIA) and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition
Ankit Borisa et al.
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2015)
Simulation with quantum mechanics/molecular mechanics for drug discovery
Florent Barbault et al.
EXPERT OPINION ON DRUG DISCOVERY (2015)
Cross-Mapping of Protein - Ligand Binding Data Between ChEMBL and PDBbind
Zhihai Liu et al.
MOLECULAR INFORMATICS (2015)
PDB-wide collection of binding data: current status of the PDBbind database
Zhihai Liu et al.
BIOINFORMATICS (2015)
Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures
Aqeel Ahmed et al.
NUCLEIC ACIDS RESEARCH (2015)
The Impact of Docking Pose Generation Error on the Prediction of Binding Affinity
Hongjian Li et al.
COMPUTATIONAL INTELLIGENCE METHODS FOR BIOINFORMATICS AND BIOSTATISTICS, CIBB 2014 (2015)
Does a More Precise Chemical Description of Protein-Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
Pedro J. Ballester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
istar: A Web Platform for Large-Scale Protein-Ligand Docking
Hongjian Li et al.
PLOS ONE (2014)
Recent Progress of Molecular Docking Simulations Applied to Development of Drugs
Linus Santana Azevedo et al.
Current Bioinformatics (2013)
Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening
Jacob D. Durrant et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2013)
Molecular Dynamics Simulations of Protein Targets Identified in Mycobacterium tuberculosis
W. F. de Azevedo
CURRENT MEDICINAL CHEMISTRY (2011)
Bio-Inspired Algorithms Applied to Molecular Docking Simulations
G. Heberle et al.
CURRENT MEDICINAL CHEMISTRY (2011)
NNScore 2.0: A Neural-Network Receptor-Ligand Scoring Function
Jacob D. Durrant et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking
Pedro J. Ballester et al.
BIOINFORMATICS (2010)
Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis
Rodrigo G. Ducati et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2010)
Discovery and Characterization of 2-Anilino-4-(Thiazol-5-yl)Pyrimidine Transcriptional CDK Inhibitors as Anticancer Agents
Shudong Wang et al.
CHEMISTRY & BIOLOGY (2010)
MolDock Applied to Structure-Based Virtual Screening
Walter Filgueira De Azevedo
CURRENT DRUG TARGETS (2010)
Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures
Sourav Das et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein-Ligand Complexes
Jacob D. Durrant et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
Oleg Trott et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
CoMFA and CoMSIA analyses on 1,2,3,4-tetrahydropyrrolo [3,4-b]indole and benzimidazole derivatives as selective CB2 receptor agonists
Elena Cichero et al.
JOURNAL OF MOLECULAR MODELING (2010)
The chemist as astronaut: Searching for biologically useful space in the chemical universe
David J. Triggle
BIOCHEMICAL PHARMACOLOGY (2009)
AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility
Garrett M. Morris et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Evaluation of ligand-binding affinity using polynomial empirical scoring functions
Walter Filgueira de Azevedo et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2008)
Evaluation of Molecular Docking Using Polynomial Empirical Scoring Functions
Raquel Dias et al.
CURRENT DRUG TARGETS (2008)
Experimental Approaches to Evaluate the Thermodynamics of Protein- Drug Interactions
Walter Filgueira de Azevedo et al.
CURRENT DRUG TARGETS (2008)
CDK9 a potential target for drug development
Fernanda Canduri et al.
MEDICINAL CHEMISTRY (2008)
Binding MOAD, a high-quality protein-ligand database
Mark L. Benson et al.
NUCLEIC ACIDS RESEARCH (2008)
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
Tiqing Liu et al.
NUCLEIC ACIDS RESEARCH (2007)
4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors:: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects
Vladimir Krystof et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
MolDock: A new technique for high-accuracy molecular docking
Rene Thomsen et al.
JOURNAL OF MEDICINAL CHEMISTRY (2006)
Scalable molecular dynamics with NAMD
JC Phillips et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Global mapping of the protein structure space and application in structure-based inference of protein function
JT Hou et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Structural Basis for Interaction of Inhibitors with Cyclin-Dependent Kinase 2
Fernanda Canduri et al.
CURRENT COMPUTER-AIDED DRUG DESIGN (2005)
Regularization and variable selection via the elastic net
H Zou et al.
JOURNAL OF THE ROYAL STATISTICAL SOCIETY SERIES B-STATISTICAL METHODOLOGY (2005)
Navigating chemical space for biology and medicine
C Lipinski et al.
NATURE (2004)
Virtual screening of chemical libraries
BK Shoichet
NATURE (2004)
Exploring biology with small organic molecules
BR Stockwell
NATURE (2004)
Free energy of ligand binding to protein: Evaluation of the contribution of water molecules by computational methods
P Cozzini et al.
CURRENT MEDICINAL CHEMISTRY (2004)
Molecular models of cyclin-dependent kinase 1 complexed with inhibitors
F Canduri et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2004)
How C-terminal carboxyamidation alters the biological activity of peptides from the venom of the eumenine solitary wasp
ML Sforça et al.
BIOCHEMISTRY (2004)
Molecular model for the binary complex of uropepsin and pepstatin
WF de Azevedo et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2001)
Share Paper
