yusuke1997/dblp-id-title huggingface dataset:
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction
Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B 2 Receptor
LOCUSTRA: Accurate Prediction of Local Protein Structure Using a Two-Layer Support Vector Machine Approach
Kinase Activation by Small Conformational Changes
Computer representation and handling of structures: retrospect and prospect
Hydride Dissociation Energies of Six-Membered Heterocyclic Organic Hydrides Predicted by ONIOM-G4Method
De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Specification and unconstrained enumeration of conformations of chemical structures for computer-assisted structure elucidation
Chemical inference. 1. Formalization of the language of organic chemistry: generic structural formulas
Exploring the Binding Mechanism of GABAB Receptor Agonists and Antagonists through in Silico Simulations
Angular Spectroscopy: Rapid Visualization of Three-Dimensional Substructure Dissimilarity Using Valence Angle or Torsional Descriptors
MHIPM: Accurate Prediction of Microbe-Host Interactions Using Multiview Features from a Heterogeneous Microbial Network
Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi
Boosting: An Ensemble Learning Tool for Compound Classification and QSAR Modeling
Enumeration, Coding, and Complexity of Linear Reaction Mechanisms
Ligand-Protein Docking with Water Molecules
SiSGC: A Drug Repositioning Prediction Model Based on Heterogeneous Simplifying Graph Convolution
Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
Neighborhood Topology-Aware Knowledge Graph Learning and Microbial Preference Inferring for Drug-Microbe Association Prediction
The Chemical Abstracts Service Document Delivery Service
ImageDataExtractor: A Tool To Extract and Quantify Data from Microscopy Images
A Cellular Automata Model of Oil-Water Partitioning
NAPRALERT: computer handling of natural product research data
Multiview Deep Learning Framework for Precise Prediction of Transcription Factor Binding Sites
Higher-Affinity Agonists of 5-HT 1A R Discovered through Tuning the Binding-Site Flexibility
The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis
Fast Generation of an Alkane-Series Dictionary Ordered by Side-Chain Complexity
Actives-Based Receptor Selection Strongly Increases the Success Rate in Structure-Based Drug Design and Leads to Identification of 22 Potent Cancer Inhibitors
The Use of DeepQSAR Models for the Discovery of Peptides with Enhanced Antimicrobial and Antibiofilm Potential
CODESSA Version 2.13 for Windows
The Wiener Distance Matrix for Acyclic Compounds and Polymers
Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches
Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm
AIPs-SnTCN: Predicting Anti-Inflammatory Peptides Using fastText and Transformer Encoder-Based Hybrid Word Embedding with Self-Normalized Temporal Convolutional Networks
Molecular Dynamic Investigations of the Mutational Effects on Structural Characteristics and Tunnel Geometry in CYP17A1
Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms
Asymptotics and Extrapolation By Guido Walz. Akademie Verlag: Berlin, Germany, 330 pp, 1996, ISBN 3-05-501732-3
The Physics of Laser-Atom Interactions By Dieter Suter. Cambridge Studies in Modern Optics. Cambridge University Press: Cambridge, UK, 1997, 457 pp. ISBN 0-521-46239-8
Understanding Adobe Photoshop: Digital Imaging Concepts and Techniques By Richard M. Harrington. Adobe (Peachpit) Press: Berkeley, CA, 2006, 400 pages and DVD. ISBN 0-321-36898-3. Softcover. US$ 44.99
Practical Computer-Assisted Structure Elucidation for Complex Natural Products: Efficient Use of Ambiguous 2D NMR Correlation Information
Development of a Structural Comparison Method to Promote Exploration of the Potential Energy Surface in the Global Optimization of Nanoclusters
Modeling Robust QSAR
Protein Kinases: Docking and Homology Modeling Reliability
Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1, 2, 3-Dithiazoles
Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility
Transition from Academia to Industry and Back
Computer-assisted analysis and perception of stereochemical features in organic molecules using the CHIRON program
Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances
De Novo Design of Molecules with Multiaction Potential from Differential Gene Expression using Variational Autoencoder
Kink Characterization and Modeling in Transmembrane Protein Structures
Dissecting the Effect of Temperature on Hyperthermophilic Pf2001 Esterase Dimerization by Molecular Dynamics
FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations
Computational Exploration of the Inhibitory Mechanism of mRNA against the Phase Separation of hnRNPA2 Low Complexity Domains
Benzene Derivatives with Achiral and Chiral Substituents and Relevant Derivatives Derived from D6h Skeletons. Symmetry-Itemized Enumeration and Symmetry Characterization by the Unit-Subduced Cycle Index Approach
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation
Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77
IFNg_DeepKG: A Novel Model for Identifying Interferon-Gamma-Inducing Epitopes Using Knowledge Graph RAG in Biomedical Applications
Exploring the Myostatin Activation Pathway: A Promising Target for Treating Muscle Atrophy
Ligand Selectivity Mechanism and Conformational Changes in Guanine Riboswitch by Molecular Dynamics Simulations and Free Energy Calculations
Herman Skolnik Award and the Journal
New Congruence Relations for the Wiener Index of Cata-Condensed Benzenoid Graphs
A Dissipative Exponentially-Fitted Method for the Numerical Solution of the Schrödinger Equation
OpenChemIE: An Information Extraction Toolkit for Chemistry Literature
Chemists' use of libraries
Activity Regulation and Conformation Response of Janus Kinase 3 Mediated by Phosphorylation: Exploration from Correlation Network Analysis and Markov Model
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors
Visualizing relative occurrences in metabolic transformations of xenobiotics using structure-activity maps
Fragment-Based Computation of Binding Free Energies by Systematic Sampling
Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles
Editorial: Cutting-Edge Methodologies in Omics Data Analysis
Structure-Based Discovery of a Novel Allosteric Inhibitor against Human Dopamine Transporter
DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening
Nonbonded Parameter Optimization Improving Simulation of Intrinsically Disordered Phosphoproteins
Identification and Modeling of a GT-A Fold in the α-Dystroglycan Glycosylating Enzyme LARGE1
QM/MM Study of the Metabolic Oxidation of 6′,7′-Dihydroxybergamottin Catalyzed by Human CYP3A4: Preferential Formation of the γ-Ketoenal Product in Mechanism-Based Inactivation
Exploring Potency and Selectivity Receptor Antagonist Profiles Using a Multilabel Classification Approach: The Human Adenosine Receptors as a Key Study
Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules
SSCpred: Single-Sequence-Based Protein Contact Prediction Using Deep Fully Convolutional Network
Superstructure Searching Algorithm for Generic Reaction Retrieval
Relative Binding Free Energy Calculations Applied to Protein Homology Models
DrugPred_RNA - A Tool for Structure-Based Druggability Predictions for RNA Binding Sites
Comparative Analysis of Threshold and Tessellation Methods for Determining Protein Contacts
Discovery of Potent Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 Using a Novel Growth-Based Protocol of in Silico Screening and Optimization in CONTOUR
Jointly Handling Potency and Toxicity of Antimicrobial Peptidomimetics by Simple Rules from Desirability Theory and Chemoinformatics
Graphical bond orders: Novel structural descriptors
GESSE: Predicting Drug Side Effects from Drug-Target Relationships
MCNN_MC: Computational Prediction of Mitochondrial Carriers and Investigation of Bongkrekic Acid Toxicity Using Protein Language Models and Convolutional Neural Networks
When Does the IC50 Accurately Assess the Blocking Potency of a Drug?
Intelligent Discrete Deep Learning Based Classification Methodology in Chemometrics
A Wavelet, Fourier, and PCA Data Analysis Pipeline: Application to Distinguishing Mixtures of Liquids
Computationally Designed ACE2 Decoy Receptor Binds SARS-CoV-2 Spike (S) Protein with Tight Nanomolar Affinity
Evaluation and Application of MD-PB/SA in Structure-Based Hierarchical Virtual Screening
Identification of Allosteric Modulators of Metabotropic Glutamate 7 Receptor Using Proteochemometric Modeling
New Model of Cystic Fibrosis Transmembrane Conductance Regulator Proposes Active Channel-like Conformation
Improved Chemical Text Mining of Patents with Infinite Dictionaries and Automatic Spelling Correction
Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models
Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems
Enhancing Characteristic Gene Selection and Tumor Classification by the Robust Laplacian Supervised Discriminative Sparse PCA
Identification and Selection of "Privileged Fragments" Suitable for Primary Screening
Automated Grouping of Nanomaterials and Read-Across Prediction of Their Adverse Effects Based on Mathematical Optimization
The Accord Component Software Approach
Consensus Pharmacophore Strategy For Identifying Novel SARS-Cov-2 M pro Inhibitors from Large Chemical Libraries
Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks?
LinChemIn: Route Arithmetic─Operations on Digital Synthetic Routes
Data Fusion of Deep Learned Molecular Embeddings for Property Prediction
Molecular Scaffolds with High Propensity to Form Multi-Target Activity Cliffs
Discovery of Novel Checkpoint Kinase 1 Inhibitors by Virtual Screening Based on Multiple Crystal Structures
Enumeration of monocyclic and bicyclic carbon skeletons
Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization
Classification-Based Detection and Quantification of Cross-Domain Data Bias in Materials Discovery
Quantitative Assessment of Energetic Contributions of Residues in a SARS-CoV-2 Viral Enzyme/Nanobody Interface
Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions
Technique for Generating Three-Dimensional Alignments of Multiple Ligands from One-Dimensional Alignments
Protein-Based Virtual Screening Tools Applied for RNA-Ligand Docking Identify New Binders of the preQ 1 -Riboswitch
Copyright Impacts on Chemical Education and Resource Libraries
Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives
Searching CA Condensates On-Line vs. the CA Keyword Indexes
Algorithms for the identification of three-dimensional maximal common substructures
Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules
General Protocol for Constructing Molecular Models of Nanodiscs
Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1
Phytochemical Informatics of Traditional Chinese Medicine and Therapeutic Relevance
Spreadsheet and Computing Language for a Chemical Application
PDBminer to Find and Annotate Protein Structures for Computational Analysis
Complex Kinetics of the Electron Transfer between the Photoactive Redox Label TUPS and the Heme of Cytochrome c
The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes
Using Free Energy of Binding Calculations To Improve the Accuracy of Virtual Screening Predictions
A Possible Mechanism for Redox Control of Human Neuroglobin Activity
How Binding Site Flexibility Promotes RNA Scanning by TbRGG2 RRM: A Molecular Dynamics Simulation Study
Molecular Insights into the Recruiting Between UCP2 and DDX5/UBAP2L in the Metabolic Plasticity of Non-Small-Cell Lung Cancer
Molecular Modeling Approaches for the Prediction of the Nonspecific Binding of Drugs to Hepatic Microsomes
ACD/I-Lab 4.5: An Internet Service Review
Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?
Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites
Basic Charge Clusters and Predictions of Membrane Protein Topology
Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand-Protein Interactions
Functional Role and Hierarchy of the Intermolecular Interactions in Binding of Protein Kinase Clients to the Hsp90-Cdc37 Chaperone: Structure-Based Network Modeling of Allosteric Regulation
ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques
Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling
De Novo Design of κ-Opioid Receptor Antagonists Using a Generative Deep-Learning Framework
Virtual Screening Using PLS Discriminant Analysis and ROC Curve Approach: An Application Study on PDE4 Inhibitors
A Solvent Selection Framework for Porous Organic Polymers
Computational Studies of Darunavir into HIV-1 Protease and DMPC Bilayer: Necessary Conditions for Effective Binding and the Role of the Flaps
Use of 3D Properties to Characterize Beyond Rule-of-5 Property Space for Passive Permeation
Design and Prioritization of Plates for High-Throughput Screening
Classification of Biologically Active Compounds by Median Partitioning
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks
Secondary Structure Characterization Based on Amino Acid Composition and Availability in Proteins
Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure-Property Relationship Treatment
Sampling Multiple Scoring Functions Can Improve Protein Loop Structure Prediction Accuracy
An Effective Topological Symmetry Perception and Unique Numbering Algorithm
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits
3D QSAR Analyses of Novel Tyrosine Kinase Inhibitors Based on Pharmacophore Alignment
New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions
Comparative Evaluation of Covalent Docking Tools
Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition
Predicting p K a Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes
Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility
HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery
Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts
Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening
A Model for Combinatorial Organic Chemistry
Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods
Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations
Parameter Refinement for Molecular Docking
A Fuzzy ARTMAP Based Quantitative Structure-Property Relationship (QSPR) for Predicting Aqueous Solubility of Organic Compounds J. Chem. Inf. Comput. Sci 41, 1177-1207 (2001)
Capturing Structure-Activity Relationships from Chemogenomic Spaces
Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro
Unraveling the Reaction Mechanism of Russell's Viper Venom Factor X Activator: A Paradigm for the Reactivity of Zinc Metalloproteinases?
QSPR Using MOLGEN-QSPR: The Challenge of Fluoroalkane Boiling Points
What Are the Limits of Applicability for Graph Theoretic Descriptors in QSPR/QSAR? Modeling Dipole Moments of Aromatic Compounds with TOPS-MODE Descriptors
How Do Microbial Metabolites Interact with Their Protein Targets?
On Canonical Numbering of Atoms in a Molecule and Graph Isomorphism
Cambridge Crystallographic Data Centre. 7. Estimating average molecular dimensions from the Cambridge Structural Database
Nicotine Enantioselectively Targets Myeloid Differentiation Protein 2 and Inhibits the Toll-like Receptor 4 Signaling
Is There a Difference between Leads and Drugs? A Historical Perspective
HOPEXGB: A Consensual Model for Predicting miRNA/lncRNA-Disease Associations Using a Heterogeneous Disease-miRNA-lncRNA Information Network
Introduction. Symposium on User Reactions to CAS Data and Bibliographic Services
DMG-α - A Computational Geometry Library for Multimolecular Systems
Backbone N-Amination Promotes the Folding of β-Hairpin Peptides via a Network of Hydrogen Bonds
Equally Weighted Multiscale Elastic Network Model and Its Comparison with Traditional and Parameter-Free Models
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations
Predicting Metalloprotein Redox Potentials with Machine Learning: A Focus on Iron-Sulfur Systems
Evaluation in Quantitative Structure-Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators
Reflections on the 65 Years of the Journal of Chemical Information and Modeling : Scientific Impact, Community, and the Evolution of Computational Molecular Science
A Jump Start Course in C++ Programming. By James W. Cooper and Richard B. Lam. Wiley-Interscience: New York, 1994, 278 pp, ISBN 0-471-03171-2
Knowledge-Based Libraries for Predicting the Geometric Preferences of Druglike Molecules
Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries
Refined Dummy Atom Model of Mg 2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy
Computational Peptide Design Cotargeting Glucagon and Glucagon-like Peptide-1 Receptors
Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis
Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors
Recognizing Pitfalls in Virtual Screening: A Critical Review
Chemical Space, Scaffolds, and Halogenated Compounds of CMNPD: A Comprehensive Chemoinformatic Analysis
Prime Number Assignment to a Hexagonal Tessellation of a Plane That Generates Canonical Names for Peri-Condensed Polybenzenes
Guidelines for Reporting Molecular Dynamics Simulations in JCIM Publications
Proceedings of the Fourteenth Dubrovnik MATH/CHEM/COMP International Course & Conference
Synergistic Effects of Natural Compounds Toward Inhibition of SARS-CoV-2 3CL Protease
Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study
Leveraging the Thermodynamics of Protein Conformations in Drug Discovery
HydraProt: A New Deep Learning Tool for Fast and Accurate Prediction of Water Molecule Positions for Protein Structures
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction
SimG: An Alignment Based Method for Evaluating the Similarity of Small Molecules and Binding Sites
Influence of Descriptor Implementation on Compound Ranking Based on Multiparameter Assessment
Allosteric Signal Transduction in HIV-1 Restriction Factor SAMHD1 Proceeds via Reciprocal Handshake across Monomers
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika
Analytical Algorithm for Molecular Modeling
Automatic assignment of chemical connectivity to organic molecules in the Cambridge Structural Database
Privileged Substructures to Modulate Protein-Protein Interactions
Palindromic Perimeter Codes and Chirality Properties of Polyhexes
Prediction of Protein Retention Times in Anion-Exchange Chromatography Systems Using Support Vector Regression
Kernel Methods for Predicting Yields of Chemical Reactions
Predictive Toxicology: Benchmarking Molecular Descriptors and Statistical Methods
Polymer Nomenclature and Structure: A Comparison of Systems Used by CAS, IUPAC, MDL, and DuPont, 1. Regular Single-Strand Organic Polymers
Dependences of Water Permeation through Cyclic Octa-peptide Nanotubes on Channel Length and Membrane Thickness
Using New Reasoning Technology in Chemical Information Systems
Determining Reaction Paths by Evaluating Kinetic Isotopic Effects with Density Functional Theory: Example of Methane Thermogenesis
Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?
Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase
A Parallel Genetic Algorithm for Polypeptide Three Dimensional Structure Prediction. A Transputer Implementation
Attention Mechanism-Based Graph Neural Network Model for Effective Activity Prediction of SARS-CoV-2 Main Protease Inhibitors: Application to Drug Repurposing as Potential COVID-19 Therapy
Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment
QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity
Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity
The Art of Abstracting, 2nd ed. By Edward T. Cremmins. Information Resources Press: 1110 North Glebe Road, Suite 550, Arlington, VA 22201, xvii + 230 pp, 1996, ISBN 0-87815-066-8
Calcium Ion Binding to the Mutants of Calmodulin: A Structure-Based Computational Predictive Model of Binding Affinity Using a Charge Scaling Approach in Molecular Dynamics Simulation
MIB: Metal Ion-Binding Site Prediction and Docking Server
Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family
Automated Spectrum Simulation Methods for Carbon-13 Nuclear Magnetic Resonance Spectroscopy Based on Database Retrieval and Model-Building Strategies
Findings of the Challenge To Predict Aqueous Solubility
Allofusion: Allosteric Site Prediction Based on Language Models and Multi-Feature Fusion
Practical Guidance for Consensus Scoring and Force Field Selection in Protein-Ligand Binding Free Energy Simulations
CPPCGM: A Highly Efficient Sequence-Based Tool for Simultaneously Identifying and Generating Cell-Penetrating Peptides
Impact of Mutations on NPAC Structural Dynamics: Mechanistic Insights from MD Simulations
BenzAI: A Program to Design Benzenoids with Defined Properties Using Constraint Programming
Rational Design and 3D-Pharmacophore Mapping of 5′-Thiourea-Substituted α-Thymidine Analogues as Mycobacterial TMPK Inhibitors