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Recognizing Pitfalls in Virtual Screening: A Critical Review
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AutoWeka: Toward an Automated Data Mining Software for QSAR and QSPR Studies
inferred← citeshttps://doi.org/10.1007/978-1-4939-2269-7_19openalex-snapshot
Small-Molecule Library Screening by Docking with PyRx
inferred← citeshttps://doi.org/10.1007/978-1-4939-2285-7_2openalex-snapshot
Molecular Modeling of Peptides
inferred← citeshttps://doi.org/10.1007/978-1-4939-3673-1_4openalex-snapshot
Structure-Based Virtual Screening of Commercially Available Compound Libraries
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_3openalex-snapshot
Practices in Molecular Docking and Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1007/978-1-4939-8630-9_15openalex-snapshot
In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies
inferred← citeshttps://doi.org/10.1007/978-1-4939-9882-1_4openalex-snapshot
Cheminformatics in the Identification of Drug Classes for the Treatment of Type 2 Diabetes
inferred← citeshttps://doi.org/10.1007/978-3-030-00545-0_9openalex-snapshot
Virtual Screening for the Discovery of Active Principles from Natural Products
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_2openalex-snapshot
Pharmacophore Modelling and Screening: Concepts, Recent Developments and Applications in Rational Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-030-14632-0_7openalex-snapshot
A Strength-Weaknesses-Opportunities-Threats (SWOT) Analysis of Cheminformatics in Natural Product Research
inferred← citeshttps://doi.org/10.1007/978-3-030-59612-5_13openalex-snapshot
Chemical XAI to Discover Probable Compounds’ Spaces Based on Mixture of Multiple Mutated Exemplars and Bioassay Existence Ratio
inferred← citeshttps://doi.org/10.1007/978-3-030-95895-4_9openalex-snapshot
Progress on Open Chemoinformatic Tools for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-031-23929-8_21openalex-snapshot
Artificial Chemical Neural Network for Drug Discovery Applications
inferred← citeshttps://doi.org/10.1007/978-3-031-33871-7_2openalex-snapshot
In Silico Discovery of Class IIb HDAC Inhibitors: The State of Art
inferred← citeshttps://doi.org/10.1007/978-3-032-19336-0_12openalex-snapshot
Enhancing Drug Discovery and Development Through Artificial Intelligence
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_1openalex-snapshot
Introduction to Molecular Similarity and Chemical Space
inferred← citeshttps://doi.org/10.1007/978-3-319-10226-9_3openalex-snapshot
Chemoinformatics Analysis and Structural Similarity Studies of Food-Related Databases
inferred← citeshttps://doi.org/10.1007/978-981-99-1316-9_6openalex-snapshot
Virtual Screening in Lead Discovery
inferred← citeshttps://doi.org/10.1007/s00044-014-0910-7openalex-snapshot
Integrating molecular docking, CoMFA analysis, and machine-learning classification with virtual screening toward identification of novel scaffolds as Plasmodium falciparum enoyl acyl carrier protein reductase inhibitor
inferred← citeshttps://doi.org/10.1007/s00203-024-04174-2openalex-snapshot
In-vitro antibacterial and antibiofilm activities and in-silico analysis of a potent cyclic peptide from a novel Streptomyces sp. strain RG-5 against antibiotic-resistant and biofilm-forming pathogenic bacteria
inferred← citeshttps://doi.org/10.1007/s10822-014-9761-zopenalex-snapshot
Challenging the gold standard for 3D-QSAR: template CoMFA versus X-ray alignment
inferred← citeshttps://doi.org/10.1007/s10822-015-9847-2openalex-snapshot
Molecular dynamics to enhance structure-based virtual screening on cathepsin B
inferred← citeshttps://doi.org/10.1007/s10822-015-9870-3openalex-snapshot
Ultrafast protein structure-based virtual screening with Panther
inferred← citeshttps://doi.org/10.1007/s10822-017-0085-7openalex-snapshot
Modern drug design: the implication of using artificial neuronal networks and multiple molecular dynamic simulations
inferred← citeshttps://doi.org/10.1007/s10822-021-00431-4openalex-snapshot
Fine tuning for success in structure-based virtual screening
inferred← citeshttps://doi.org/10.1007/s10957-014-0525-7openalex-snapshot
Global Optimization of Protein–peptide Docking by a Filling Function Method
inferred← citeshttps://doi.org/10.1007/s11030-014-9513-yopenalex-snapshot
Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance?
inferred← citeshttps://doi.org/10.1007/s11030-017-9804-1openalex-snapshot
An integrated structure- and pharmacophore-based MMP-12 virtual screening
inferred← citeshttps://doi.org/10.1007/s11030-025-11462-6openalex-snapshot
Identification of novel PI3Kα inhibitors for colon cancer treatment via virtual screening, molecular dynamics simulation, and in vitro activity validation
inferred← citeshttps://doi.org/10.1007/s11094-013-0958-6openalex-snapshot
Virtual Screening for Potential Substances for the Prophylaxis of HIV Infection in Libraries of Commercially Available Organic Compounds
inferred← citeshttps://doi.org/10.1007/s11224-015-0658-9openalex-snapshot
Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex
inferred← citeshttps://doi.org/10.1007/s11224-022-01960-wopenalex-snapshot
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease
inferred← citeshttps://doi.org/10.1007/s12010-024-05110-2openalex-snapshot
Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners
inferred← citeshttps://doi.org/10.1007/s12013-024-01506-3openalex-snapshot
Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2
inferred← citeshttps://doi.org/10.1007/s12272-015-0640-5openalex-snapshot
Role of computer-aided drug design in modern drug discovery
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12346-7openalex-snapshot
2/3D Pharmacophore Definitions and Their Application
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12350-9openalex-snapshot
Protein Structure Prediction and Homology Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-416749-0.00008-7openalex-snapshot
Targeting the Dbl and Dock-Family RhoGEFs
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00006-7openalex-snapshot
In Silico Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-800874-4.00021-0openalex-snapshot
Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00010-7openalex-snapshot
Other Related Techniques
inferred← citeshttps://doi.org/10.1016/b978-0-12-802808-7.00015-0openalex-snapshot
The Road Ahead of the Epi-Informatics Field
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20276-8openalex-snapshot
Pharmacophore Development
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00026-2openalex-snapshot
In Silico Drug Repurposing for MDR Bacteria: Opportunities and Challenges
inferred← citeshttps://doi.org/10.1016/b978-0-12-818349-6.00004-2openalex-snapshot
Virtual screening of small-molecule libraries
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00002-3openalex-snapshot
Resources for Docking-Based Virtual Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00003-5openalex-snapshot
Do It Yourself—Dock It Yourself: General Concepts and Practical Considerations for Beginners to Start Molecular Ligand–Target Docking Simulations
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00019-9openalex-snapshot
Docking-Based Virtual Screening Using PyRx Tool: Autophagy Target Vps34 as a Case Study
inferred← citeshttps://doi.org/10.1016/b978-0-12-822971-2.00001-2openalex-snapshot
General quantitative structure–property relationships and machine learning correlations to energetic material sensitivities
inferred← citeshttps://doi.org/10.1016/b978-0-323-85852-6.00007-xopenalex-snapshot
Bioactivity characterization of herbal molecules
inferred← citeshttps://doi.org/10.1016/b978-0-323-90608-1.00006-xopenalex-snapshot
Limitations and future challenges of computer-aided drug design methods
inferred← citeshttps://doi.org/10.1016/b978-0-443-21816-3.00006-3openalex-snapshot
Transcription factor degraders
inferred← citeshttps://doi.org/10.1016/b978-0-443-27461-9.00008-1openalex-snapshot
Structural biology and computer-aided drug design
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00005-4openalex-snapshot
2/3D Pharmacophore definitions and their application
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00045-5openalex-snapshot
Large chemical spaces—Modeling and searching of large chemical spaces
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00086-8openalex-snapshot
Protein structure prediction
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00096-0openalex-snapshot
Medicinal chemistry enabling advances in protein structure prediction
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2014.06.001openalex-snapshot
The Interplay Between Molecular Modeling and Chemoinformatics to Characterize Protein–Ligand and Protein–Protein Interactions Landscapes for Drug Discovery
inferred← citeshttps://doi.org/10.1016/j.bbrep.2022.101311openalex-snapshot
Development of a novel pharmacophore model to screen specific inhibitors for the serine-threonine protein phosphatase calcineurin
inferred← citeshttps://doi.org/10.1016/j.bej.2014.03.015openalex-snapshot
Biomimetic design of affinity peptide ligands for human IgG based on protein A-IgG complex
inferred← citeshttps://doi.org/10.1016/j.bioorg.2018.01.008openalex-snapshot
Design, synthesis and anticancer studies of novel aminobenzazolyl pyrimidines as tyrosine kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2026.109040openalex-snapshot
A cellular Digital Twin framework for predictive and mechanistic modeling of drug responses in precision medicine
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.05.029openalex-snapshot
Furin inhibitors: Importance of the positive formal charge and beyond
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.01.001openalex-snapshot
Discovery of Mer kinase inhibitors by virtual screening using Structural Protein–Ligand Interaction Fingerprints
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.128950openalex-snapshot
Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of ‘first-in-kind’ inhibitors of serine/threonine kinase25
inferred← citeshttps://doi.org/10.1016/j.bmcl.2022.129008openalex-snapshot
Identification of a new and diverse set of Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) inhibitors using structure-based virtual screening: Experimental validation and molecular dynamics studies
inferred← citeshttps://doi.org/10.1016/j.bpc.2025.107470openalex-snapshot
Identification of potential Abl kinase inhibitors using virtual screening and free energy calculations for the treatment of chronic myeloid leukemia
inferred← citeshttps://doi.org/10.1016/j.carres.2013.03.012openalex-snapshot
An in silico virtual screening study for the design of norovirus inhibitors: fragment-based molecular docking and binding free energy calculations
inferred← citeshttps://doi.org/10.1016/j.chembiol.2015.04.019openalex-snapshot
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions
inferred← citeshttps://doi.org/10.1016/j.chempr.2024.05.009openalex-snapshot
Data-science-guided calibration curve prediction of an MLCT-based ee determination assay for chiral amines
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107965openalex-snapshot
Harnessing the druggability at orthosteric and allosteric sites of PD-1 for small molecule discovery by an integrated in silico pipeline
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104295openalex-snapshot
Targeting multiple conformations of SARS-CoV2 Papain-Like Protease for drug repositioning: An in-silico study
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104468openalex-snapshot
Facilitating SARS CoV-2 RNA-Dependent RNA polymerase (RdRp) drug discovery by the aid of HCV NS5B palm subdomain binders: In silico approaches and benchmarking
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2022.105403openalex-snapshot
Generative machine learning for de novo drug discovery: A systematic review
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.111046openalex-snapshot
Nanoparticles and bioactive materials against COVID-19 and its variants: Hints from a computational-materials design perspective
inferred← citeshttps://doi.org/10.1016/j.ddtec.2013.02.002openalex-snapshot
Combination of ligand- and structure-based methods in virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2013.01.008openalex-snapshot
Shifting from the single to the multitarget paradigm in drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.06.023openalex-snapshot
Docking optimization, variance and promiscuity for large-scale drug-like chemical space using high performance computing architectures
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.02.004openalex-snapshot
Systemic QSAR and phenotypic virtual screening: chasing butterflies in drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.08.010openalex-snapshot
From machine learning to deep learning: progress in machine intelligence for rational drug discovery
inferred← citeshttps://doi.org/10.1016/j.drudis.2022.103356openalex-snapshot
Concepts and applications of chemical fingerprint for hit and lead screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.06.048openalex-snapshot
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.03.061openalex-snapshot
Identification and optimization of novel Hsp90 inhibitors with tetrahydropyrido[4,3-d]pyrimidines core through shape-based screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.06.029openalex-snapshot
Ligand efficiency based approach for efficient virtual screening of compound libraries
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.07.072openalex-snapshot
Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.01.048openalex-snapshot
Optimizing TRPM4 inhibitors in the MHFP6 chemical space
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111919openalex-snapshot
Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114766openalex-snapshot
High throughput virtual screening (HTVS) of peptide library: Technological advancement in ligand discovery
inferred← citeshttps://doi.org/10.1016/j.eq.2016.06.002openalex-snapshot
Descubrimiento y desarrollo de fármacos: un enfoque computacional
inferred← citeshttps://doi.org/10.1016/j.fmre.2024.02.011openalex-snapshot
A review of deep learning methods for ligand based drug virtual screening
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.10.136openalex-snapshot
Identification of novel αβ-tubulin modulators with antiproliferative activity directed to cancer therapy using ligand and structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100536openalex-snapshot
In silico approaches of Zingiber officinale-derived gingerols and shogaols as potential PKCα-interacting compounds: Molecular docking and dynamics simulation analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.04.006openalex-snapshot
Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.07.006openalex-snapshot
QSAR design of triazolopyridine mGlu2 receptor positive allosteric modulators
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.12.006openalex-snapshot
Identification of estrogen receptor α ligands with virtual screening techniques
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109503openalex-snapshot
A benchmarking-informed structure-based virtual screening strategy targeting Lm-PTR1: Leveraging the Northern African natural products database
inferred← citeshttps://doi.org/10.1016/j.medidd.2021.100081openalex-snapshot
Peptides in chemical space
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141730openalex-snapshot
Review of the crystallized structures of the SARS-CoV-2 papain-like protease
inferred← citeshttps://doi.org/10.1016/j.neurot.2025.e00536openalex-snapshot
Identification and development of cGAS inhibitors and their uses to treat Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2015.02.006openalex-snapshot
In silico design of low molecular weight protein–protein interaction inhibitors: Overall concept and recent advances
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2017.02.034openalex-snapshot
The impact of in silico screening in the discovery of novel and safer drug candidates
inferred← citeshttps://doi.org/10.1016/j.phytochem.2014.10.010openalex-snapshot
Accessing biological actions of Ganoderma secondary metabolites by in silico profiling
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2020.138277openalex-snapshot
COVID-19: A promising cure for the global panic
inferred← citeshttps://doi.org/10.1016/j.tube.2013.12.001openalex-snapshot
Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/j.virol.2015.11.024openalex-snapshot
Identification of small molecules acting against H1N1 influenza A virus
inferred← citeshttps://doi.org/10.1016/j.xcrp.2026.103432openalex-snapshot
Knowledge-graph attention network ChemFlow identifies modulators of EGFR
inferred← citeshttps://doi.org/10.1016/j.ymeth.2013.08.013openalex-snapshot
Integrating virtual and biochemical screening for protein tyrosine phosphatase inhibitor discovery
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.005openalex-snapshot
Molecular fingerprint similarity search in virtual screening
inferred← citeshttps://doi.org/10.1016/j.ymeth.2017.08.010openalex-snapshot
Function and structure-based screening of compounds, peptides and proteins to identify drug candidates
inferred← citeshttps://doi.org/10.1017/s0031182020000207openalex-snapshot
Computational approaches for drug discovery against trypanosomatid-caused diseases
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.2c00036openalex-snapshot
Use of Solvent Mapping for Characterizing the Binding Site and for Predicting the Inhibition of the Human Ether-á-Go-Go-Related K+ Channel
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00232openalex-snapshot
Tautomer Standardization in Chemical Databases: Deriving Business Rules from Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00545openalex-snapshot
Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein–Protein Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00622openalex-snapshot
Improved Scaffold Hopping in Ligand-Based Virtual Screening Using Neural Representation Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00511openalex-snapshot
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00951openalex-snapshot
Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 Mpro Protease through Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00487openalex-snapshot
MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00050openalex-snapshot
Quantifying Functional-Group-like Structural Fragments in Molecules and Its Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01451openalex-snapshot
DrugSynthMC: An Atom-Based Generation of Drug-like Molecules with Monte Carlo Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00066openalex-snapshot
Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00279openalex-snapshot
Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00295openalex-snapshot
Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00684openalex-snapshot
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00751openalex-snapshot
Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02883openalex-snapshot
LiBRe: A Ligand-Aware Sequence-Based Binding Residue Prediction Model for Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00450openalex-snapshot
Discovering Novel and Diverse Iron-Chelators in Silico
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00690openalex-snapshot
WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00749openalex-snapshot
The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00153openalex-snapshot
Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00300openalex-snapshot
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00350openalex-snapshot
Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00363openalex-snapshot
Practical Model Selection for Prospective Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00376openalex-snapshot
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00524openalex-snapshot
Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00676openalex-snapshot
Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00902openalex-snapshot
Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00135openalex-snapshot
Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00195openalex-snapshot
A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00279openalex-snapshot
BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00371openalex-snapshot
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00428openalex-snapshot
Protein Preparation Automatic Protocol for High-Throughput Inverse Virtual Screening: Accelerating the Target Identification by Computational Methods
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00729openalex-snapshot
Designing DNA Encoded Libraries of Diverse Products in a Focused Property Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00884openalex-snapshot
Virtual Screening Approach for the Identification of Hydroxamic Acids as Novel Human Ecto-5′-Nucleotidase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00899openalex-snapshot
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c01332openalex-snapshot
Evolution of Novartis’ Small Molecule Screening Deck Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01884openalex-snapshot
Identification of Novel Human 15-Lipoxygenase-2 (h15-LOX-2) Inhibitors Using a Virtual Screening Approach
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00709openalex-snapshot
Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c00587openalex-snapshot
Synthesis and Pharmacological Characterization of Novel Tetrahydropyridine-Based Muscarinic M5 Receptor Antagonists to Investigate the Difference in the SARs of Muscarinic Receptor Subtypes Utilizing Induced Fit Docking Studies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01101openalex-snapshot
Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b02126openalex-snapshot
Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04215openalex-snapshot
Benchmark Study of Density Functional Theory Methods in Geometry Optimization of Transition Metal–Dinitrogen Complexes
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b00634openalex-snapshot
From Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design
inferred← citeshttps://doi.org/10.1021/acscatal.0c01257openalex-snapshot
Substrate and Product-Assisted Catalysis: Molecular Aspects behind Structural Switches along Organic Hydroperoxide Resistance Protein Catalytic Cycle
inferred← citeshttps://doi.org/10.1021/acscentsci.7b00572openalex-snapshot
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
inferred← citeshttps://doi.org/10.1021/acscentsci.8b00176openalex-snapshot
Designing Algorithms To Aid Discovery by Chemical Robots
inferred← citeshttps://doi.org/10.1021/acschemneuro.0c00627openalex-snapshot
Recent Advances in Virtual Screening for Cholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.4c00093openalex-snapshot
The Science and Art of Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acsomega.5c01116openalex-snapshot
In Silico and In Vitro Studies of Potential Novel Vitamin K Epoxide Reductase (VKOR) Inhibitors Suggest an Updated Structure–Activity Relationship
inferred← citeshttps://doi.org/10.1021/acsomega.5c08531openalex-snapshot
Discovery of Sesamolin as a Potential Anti- Helicobacter pylori Agent by Virtual Screening against the Essential Response Regulator HsrA with In Vitro Evaluation
inferred← citeshttps://doi.org/10.1021/acsomega.9b00298openalex-snapshot
Multitask Machine Learning for Classifying Highly and Weakly Potent Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci3002638openalex-snapshot
Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
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