yusuke1997/dblp-id-title huggingface dataset:
A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening
Novel Methods for the Prediction of logP, pKa, and logD
Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants
Computer translation of IUPAC systematic organic chemical nomenclature. 2. Development of a formal grammar
Extracting Material Property Measurements from Scientific Literature with Limited Annotations
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case
Toward an Understanding of Pan-Assay Interference Compounds and Promiscuity: A Structural Perspective on Binding Modes
Benchmarking Machine Learning Models for HIV-1 Protease Inhibitor Resistance Prediction: Impact of Data Set Construction and Feature Representation
Carboxyl-Peptide Plane Stacking Is Important for Stabilization of Buried E305 of Trichoderma reesei Cel5A
Structure-Activity Relationships and Identification of Optmized CC-Chemokine Receptor CCR1, 5, and 8 Metal-Ion Chelators
SBMOpenMM: A Builder of Structure-Based Models for OpenMM
Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples
Protein-Nucleic Acid Interactions for RNA Polymerase II Elongation Factors by Molecular Dynamics Simulations
Development of Weiner et al. Force Field Parameters Suitable for Conformational Studies of [1, 4]-Benzodiazepines and Related Compounds
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal Learning
Extracting the Synthetic Route of Pd-Based Catalysts in Methanol Steam Reforming from the Scientific Literature
Topological Approach to Drug Design. [ Erratum to document cited in CA122: 177672]
The Approach of the United States Patent and Trademark Office to Finding Prior Art
Materials Informatics
Transferring a Molecular Foundation Model for Polymer Property Predictions
Reviews in Computational Chemistry. Volume 19 Edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari. Wiley-VCH 2003, ISBN 0-471-23585-7
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Interpretable Machine Learning Models for Phase Prediction in Polymerization-Induced Self-Assembly
DockSurf: A Molecular Modeling Software for the Prediction of Protein/Surface Adhesion
Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review
Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems
Simple Numerical Descriptor for Quantifying Effect of Toxic Substances on DNA Sequences
Pharmaceutical Cocrystal Discovery via 3D-SMINBR: A New Network Recommendation Tool Augmented by 3D Molecular Conformations
Nitrogen's hydrido oxo acids
3D-Sensitive Encoding of Pharmacophore Features
Rational Discovery of Microtubule-Stabilizing Peptides
Identification of Structural Features from Mass Spectrometry Using a Neural Network Approach: Application to Trimethylsilyl Derivatives Used for Medical Diagnosis
MicroEnvPPI: Microenvironment-Aware Optimization Enables Generalizable Protein-Protein Interaction Prediction
Improved Protein-Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
The Quasi-Wiener and the Kirchhoff Indices Coincide
Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer Learning
Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies
QM/MM Well-Tempered Metadynamics Study of the Mechanism of XBP1 mRNA Cleavage by Inositol Requiring Enzyme 1α RNase
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
How KRAS Mutations Impair Intrinsic GTP Hydrolysis: Experimental and Computational Investigations
Structure Based Prediction of Binding Affinity of Human Immunodeficiency Virus-1 Protease Inhibitors
Surface-Integral QSPR Models: Local Energy Properties
Database of Nuclear Independent Chemical Shifts (NICS) versus NICSZZ of Polycyclic Aromatic Hydrocarbons (PAHs)
Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis
A Novel Approach Using Hierarchical Clustering To Select Industrial Chemicals for Environmental Impact Assessment
NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials
Multidependency Graph Convolutional Networks and Contrastive Learning for Drug Repositioning
The Estimation of Melting Points and Fusion Enthalpies Using Experimental Solubilities, Estimated Total Phase Change Entropies, and Mobile Order and Disorder Theory
Name=Struct: A Practical Approach to the Sorry State of Real-Life Chemical Nomenclature
IFPTarget: A Customized Virtual Target Identification Method Based on Protein-Ligand Interaction Fingerprinting Analyses
On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches
Structure-Activity Study on Antiviral 5-Vinylpyrimidine Nucleoside Analogs Using Wiener's Topological Index
Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method
TCMAnalyzer: A Chemo- and Bioinformatics Web Service for Analyzing Traditional Chinese Medicine
Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control
Comparative Assessment of Seven Docking Programs on a Nonredundant Metalloprotein Subset of the PDBbind Refined
Characteristic Sequences for DNA Primary Sequence
Efficient Reaction Space Exploration with ChemTraYzer-TAD
Solvate Suite : A Command-Line Interface for Molecular Simulations and Multiscale Microsolvation Modeling
A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
Tandem 3D-QSARs Approach as a Valuable Tool To Predict Binding Affinity Data: Design of New Gly/NMDA Receptor Antagonists as a Key Study
Computer storage and retrieval of generic chemical structures in patents. 13. Reduced graph generation
Molecular Interaction Mechanism of a 14-3-3 Protein with a Phosphorylated Peptide Elucidated by Enhanced Conformational Sampling
Computer Application of an Incremental System for Calculating 13C NMR Spectra of Aromatic Compounds
Evaluation of Descriptors and Mini-Fingerprints for the Identification of Molecules with Similar Activity
The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method
An Intersection Inequality Sharper than the Tanimoto Triangle Inequality for Efficiently Searching Large Databases
Group Additivity in Ligand Binding Affinity: An Alternative Approach to Ligand Efficiency
A Novel Quantum-Topology Index
GPTrans: A Biological Language Model-Based Approach for Predicting Disease-Associated Mutations in G Protein-Coupled Receptors
"Anticonnectivity": A Challenge for Structure-Property-Activity Studies
AMPGAN v2: Machine Learning-Guided Design of Antimicrobial Peptides
Modeling Diamagnetic and Magnetooptic Properties of Organic Compounds with the TOSS-MODE Approach
Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field
Activation of Glycyl Radical Enzymes─Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme
EndNote Plus 2.3
VIETHERB: A Database for Vietnamese Herbal Species
Incorporating NOE-Derived Distances in Conformer Generation of Cyclic Peptides with Distance Geometry
QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni
The Chemistry Preprint Server: An Experiment in Scientific Communication
Re-examining Fluxions and Pseudorotation - Why Hepta-Coordinated Compounds Are Not Well Represented as a Pentagonal Bipyramid
Molecular Rift: Virtual Reality for Drug Designers
Solubility Challenge Revisited after Ten Years, with Multilab Shake-Flask Data, Using Tight (SD ∼ 0.17 log) and Loose (SD ∼ 0.62 log) Test Sets
Library Handbook for Organic Chemists By Andrew Poss. Chemical Publishing 2000, ISBN 0-8206-0361-9
3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP)
Designing DNA Encoded Libraries of Diverse Products in a Focused Property Space
Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces
AlphaFold 2: Why It Works and Its Implications for Understanding the Relationships of Protein Sequence, Structure, and Function
Contemporary QSAR Classifiers Compared
Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation
Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
A Nomenclature and Structural Representation System for Asymmetrical "I"-Shaped Hyperbranched Polymers
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design
Adobe Encore DVD 2.0 - Classroom in a Book By the Adobe Creative Team. Adobe (Peachpit) Press: Berkeley, CA, 2006, 248 pp and DVD. ISBN 0-321-26795-8. Softcover. U.S. $45.00
Immobilized Artificial Membrane Chromatography: Quantitative Structure-Retention Relationships of Structurally Diverse Drugs
Distinguishing between Natural Products and Synthetic Molecules by Descriptor Shannon Entropy Analysis and Binary QSAR Calculations
Drug-like Density: A Method of Quantifying the "Bindability" of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank
Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human CCR1 Receptor
Identification of Small-Molecule Inhibitors against Human Leukocyte Antigen-Death Receptor 4 (HLA-DR4) Through a Comprehensive Strategy
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure
Metric and Multidimensional Scaling: Efficient Tools for Clustering Molecular Conformations
Discovery of the Lead Molecules Targeting the First Step of the Histidine Biosynthesis Pathway of Acinetobacter baumannii
The Construction and Assessment of a Statistical Model for the Prediction of Protein Assay Data
Large-Scale Validation of Mixed-Solvent Simulations to Assess Hotspots at Protein-Protein Interaction Interfaces
Mask-Guided Target Node Feature Learning and Dynamic Detailed Feature Enhancement for lncRNA-Disease Association Prediction
Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams
Martignac: Computational Workflows for Reproducible, Traceable, and Composable Coarse-Grained Martini Simulations
Cut-and-Unfold Approach to Fullerene Enumeration
Unraveling the Role of Hydrogen Bonds in Thrombin via Two Machine Learning Methods
Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques
Rotation and Self-Assembly Driving NLRP3 Activation
Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules
Predicting Protein-Protein Interactions Using Symmetric Logistic Matrix Factorization
Inhibition Mechanism of Anti-TB Drug SQ109: Allosteric Inhibition of TMM Translocation of Mycobacterium Tuberculosis MmpL3 Transporter
De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach
A λ-Dynamics Investigation of Insulin Wakayama and Other A3 Variant Binding Affinities to the Insulin Receptor
An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs
Profiling the Structural Determinants for the Selectivity of Representative Factor-Xa and Thrombin Inhibitors Using Combined Ligand-Based and Structure-Based Approaches
High-Performance Whole-Cell Simulation Exploiting Modular Cell Biology Principles
SHARP: Generating Synthesizable Molecules via Fragment-Based Hierarchical Action-Space Reinforcement Learning for Pareto Optimization
Caspase-Based Fusion Protein Technology: Substrate Cleavability Described by Computational Modeling and Simulation
Binary Classification of Aqueous Solubility Using Support Vector Machines with Reduction and Recombination Feature Selection
Context description in synthesis planning
Combined Antibodies Evusheld against the SARS-CoV-2 Omicron Variants BA.1.1 and BA.5: Immune Escape Mechanism from Molecular Simulation
Shape-Aware Synthon Search (SASS) for Virtual Screening of Synthon-Based Chemical Spaces
Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces
Modeling Small-Molecule Reactivity Identifies Promiscuous Bioactive Compounds
Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes
Topological organic chemistry. 5. Graph theory, matrix hafnians and pfaffians, and topological indexes of alkanes
Examining the Biophysical Properties of the Inner Membrane of Gram-Negative ESKAPE Pathogens
Thermodynamics of Fragment Binding
Size Matters: Free-Energy Calculations of Amino Acid Adsorption over Pristine Graphene
DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials
Nomenclature and Structural Representation for Linear, Single-Strand Polymers Aftertreated to Hyperconnected Networks
Ligand Binding Site Identification by Higher Dimension Molecular Dynamics
Shallow Representation Learning via Kernel PCA Improves QSAR Modelability
A Binary Ant Colony Optimization Classifier for Molecular Activities
Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets
Binding of Sulfoxaflor to Aplysia californica-AChBP: Computational Insights from Multiscale Approaches
A 3D QSAR Pharmacophore Model and Quantum Chemical Structure-Activity Analysis of Chloroquine(CQ)-Resistance Reversal
Computational Fragment-Based Approach at PDB Scale by Protein Local Similarity
A Structure-Based 3D-QSAR Study of Anthrapyrazole Analogues of the Anticancer Agents Losoxantrone and Piroxantrone
Improving the Selectivity of Antimicrobial Peptides from Anuran Skin
BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases
Quick Way to Port Existing C/C++ Chemoinformatics Toolkits to the Web Using Emscripten
Multiscale Modeling of Two-Photon Probes for Parkinson's Diagnostics Based on Monoamine Oxidase B Biomarker
Editorial: Editing DNA and RNA through Computations
Accurate Single-Sequence Prediction of Protein Intrinsic Disorder by an Ensemble of Deep Recurrent and Convolutional Architectures
Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening
Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
cpSRP43 Is Both Highly Flexible and Stable: Structural Insights Using a Combined Experimental and Computational Approach
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification
A Combination of Molecular Dynamics and Docking Calculations to Explore the Binding Mode of ADS-J1, a Polyanionic Compound Endowed with Anti-HIV-1 Activity
Rational Design of Molecularly Imprinted Polymers for Curcuminoids Binding: Computational and Experimental Approaches for the Selection of Functional Monomers
Recent Open Issues in Coarse Grained Force Fields
Virtual Screening in the Cloud: How Big Is Big Enough?
Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design
In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease
Machine Learning Tackles the Challenge of Powder X-ray Diffraction Indexing for All Crystal Systems
Investigation on the Index Structure of Drugdoc and Ringdoc
LeadScope: Software for Exploring Large Sets of Screening Data
Metabotropic Glutamate Receptor-Mediated Currents at the Climbing Fiber to Purkinje Cell Synapse
Streamlining Linear Free Energy Relationships of Proteins through Dimensionality Analysis and Linear Modeling
Determination of Hydrophobic Lengths of Membrane Proteins with the HDGB Implicit Membrane Model
A Review of Topological Data Analysis and Topological Deep Learning in Molecular Sciences
Systematic Enumeration of Nonrigid Isomers with Given Ligand Symmetries
ESSESA: An Expert System for Structure Elucidation from Spectra. 4. Canonical Representation of Structures
ISIS/Draw for the Macintosh
Developing Drug Literatures. 1. Bibliometrics of Baclofen and Dantrolene Sodium
Rapid Repurposing of Novel Combination Drugs for the Treatment of Heart Failure via a Computationally Guided Network Screening Approach
An Empirical Process for the Design of High-Throughput Screening Deck Filters
Comprehensive Study on Molecular Supervised Learning with Graph Neural Networks
Problems and solutions in the development of hard and soft versions of a chemical reaction hazards database
Probabilistic Kinetic Model of Slow Oxidation of Low-Density Lipoprotein. 3. Hydroperoxide-Free Initiation
Paired Simulations and Experimental Investigations into the Calcium-Dependent Conformation of Albumin
LIBSA - A Method for the Determination of Ligand-Binding Preference to Allosteric Sites on Receptor Ensembles
Detour-Cluj Matrix and Derived Invariants
MVSL-DSF: Multiview Subspace Representation Learning and Cross-Modal Feature Dynamic Aggregation for Enhanced Drug Side Effect Frequency Prediction
First Indo-U.S. Workshop on Mathematical Chemistry with Applications in Molecular Design and Hazard Assessment of Chemicals
Influence of Protonation on Substrate and Inhibitor Interactions at the Active Site of Human Monoamine Oxidase-A
An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design
HyperPCM: Robust Task-Conditioned Modeling of Drug-Target Interactions
Accurate and Efficient Conformer Sampling of Cyclic Drug-Like Molecules with Inverse Kinematics
The NIST/EPA/MSDC Mass Spectra Database, PC Version 3.0
A Quantitative Structure-Property Relationship Study of the Glass Transition Temperature of OLED Materials
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)
A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents
Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning
Comparing Ligand Interactions with Multiple Receptors via Serial Docking
Adverse Drug Events: Database Construction and in Silico Prediction
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
New Serotonin 5-HT 6 Ligands from Common Feature Pharmacophore Hypotheses
Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands
GraphPad InPlot
E-mail as a Tool for Sharing Binary Files among Scientists
Generative Algorithm for Molecular Graphs Uncovers Products of Oil Oxidation
A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction
Detailed Computational Study of the Active Site of the Hepatitis C Viral RNA Polymerase to Aid Novel Drug Design
A Problem-Oriented Analysis of Database Models
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
Improved CoMFA Modeling by Optimization of Settings
Wiener Number as an Immanant of the Laplacian of Molecular Graphs
Random Forest Models To Predict Aqueous Solubility
Chemical Abstracts Service Approach to Management of Large Data Bases
Hyperstructure model for chemical structure handling: generation and atom-by-atom searching of hyperstructures
Pseudoreceptor Models and 3D-QSAR for Imidazobenzodiazepines at GABA A /BzR Subtypes alpha x beta 3 gamma 2 [ x = 1-3, 5, and 6] via Flexible Atom Receptor Model
PathTracer Comprehensively Identifies Hypoxia-Induced Dormancy Adaptations in Mycobacterium tuberculosis
Machine Learning Enables Highly Accurate Predictions of Photophysical Properties of Organic Fluorescent Materials: Emission Wavelengths and Quantum Yields
Lilith: From childhood to adolescence
On the Definition of the Hyper-Wiener Index for Cycle-Containing Structures
Combinatorial Effect of Ligand and Ligand-Binding Site Hydrophobicities on Binding Affinity
Comparative Study of Topological Indices of Macro/Supramolecular RNA Complex Networks
Three Homology Models of PAR2 Derived from Different Templates: Application to Antagonist Discovery
Detailed Mechanism of Squalene Epoxidase Inhibition by Terbinafine
Computational Insights into Membrane Disruption by Cell-Penetrating Peptides
Binding Affinity Prediction and Pesticide Screening against Phytophthora sojae Using a Heterogeneous Interaction Graph Attention Network-Based Model
Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering
Generation of New Synthetic Scaffolds Using Framework Libraries Selected and Refined via Medicinal Chemist Synthetic Expertise
ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training
Riboflavin-Induced DNA Damage and Anticancer Activity in Breast Cancer Cells under Visible Light: A TD-DFT and In Vitro Study
Cryptic Pockets Repository through Pocket Dynamics Tracking and Metadynamics on Essential Dynamics Space: Applications to Mcl-1
QSPR Analysis of Flash Points
Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
Classifying Force Spectroscopy of DNA Pulling Measurements Using Supervised and Unsupervised Machine Learning Methods
Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4
Evaluating Scalable Supervised Learning for Synthesize-on-Demand Chemical Libraries
An Empirical Biasing Force Constant to Minimize Overfitting in Cryo-EM Flexible Fitting Refinement
Predicting the Activity of Unidentified Chemicals in Complementary Bioassays from the HRMS Data to Pinpoint Potential Endocrine Disruptors
Reparameterization of Non-Bonded Parameters for Copper Ions in Plastocyanin: An Adaptive Force Matching Study
Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties
Monitoring Insulin-Aggregated Structures in the Presence of Epigallocatechin-3-gallate and Melatonin by Molecular Dynamics Simulations
Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT
Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin
Correction to On the Applicability of Elastic Network Normal Modes in Small-Molecule Docking
Compound Optimization through Data Set-Dependent Chemical Transformations
Intermolecular Sulfur···Oxygen Interactions: Theoretical and Statistical Investigations