yusuke1997/dblp-id-title huggingface dataset:
Custom Tokenization Dictionary, CUSTODI: A General, Fast, and Reversible Data-Driven Representation and Regressor
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
LipidBuilder: A Framework To Build Realistic Models for Biological Membranes
Mapping the Space of Photoswitchable Ligands and Photodruggable Proteins with Computational Modeling
Inverse Modeling for Artifact Removal in Photonic Data: A Computational Physics and Transfer Learning-Based Approach
Enthalpic Efficiency of Ligand Binding
Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets
Chemistry on the Internet-the Road to Everywhere and Nowhere
PheSA: An Open-Source Tool for Pharmacophore-Enhanced Shape Alignment
Power Keys: A Novel Class of Topological Descriptors Based on Exhaustive Subgraph Enumeration and their Application in Substructure Searching
DPDispatcher: Scalable HPC Task Scheduling for AI-Driven Science
SynPlanner: An End-to-End Tool for Synthesis Planning
Searching Foreign Patents
Strain-Free Sextet-Resonant Benzenoids and Their Antisextet Dualists
Explainable Graph Neural Networks with Data Augmentation for Predicting p K a of C-H Acids
Topological Quantum Similarity Indices Based on Fitted Densities: Theoretical Background and QSPR Application
Technical features of the Chemical and Materials Property Data Network services on STN International
Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations
Balanced Solvent Model for Intrinsically Disordered and Ordered Proteins
SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes
Using NMR Chemical Shifts and Cryo-EM Density Restraints in Iterative Rosetta-MD Protein Structure Refinement
A one-quarter-one-credit course in chemical literature
ML-PLA: Enhancing Protein-Ligand Binding Affinity Prediction with Microenvironment and Long-Range Interaction-Aware Graph Neural Networks
AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology
Affinity of Sulfamates and Sulfamides to Carbonic Anhydrase II Isoform: Experimental and Molecular Modeling Approaches
MAPCliff-WMGR: Exploring Activity Cliffs in Molecular Activity Prediction Enhanced by Weighted Molecular Graph Representations
A New Approach for the Tissue-Blood Partition Coefficients of Neutral and Ionized Compounds
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters
Revealing Molecular Determinants of hERG Blocker and Activator Binding
All-Atom Simulations Elucidate the Impact of U2AF2 Cancer-Associated Mutations on Pre-mRNA Recognition
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study
Analysis of Term Distribution in the TOXLINE Inverted File
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences
Correlations between chemical structure and normal boiling points of acyclic ethers, peroxides, acetals, and their sulfur analogs
The International Metric System in American Petroleum Institute Research Project 44 and Thermodynamics Research Center Data Project Tables of Physical and Thermodynamic Data
Structural Basis of PAM-Induced Conformational Changes in SpCas9: A Molecular Dynamics Study
Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs
Where is Chemical Information Science Going?
Structural Interpretation of a Topological Index. 1. External Factor Variable Connectivity Index (EFVCI)
Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase
Three-Dimensional Quantitative Structure-Property Relationship (3D-QSPR) Models for Prediction of Thermodynamic Properties of Polychlorinated Biphenyls (PCBs): Enthalpy of Vaporization
Similarity-based search and evaluation of environmentally relevant properties for organic compounds in combination with the group contribution approach
Performance of Protein-Ligand Docking with Simulated Chemical Shift Perturbations
Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-Directed Molecular Generation
Feature Selection for Polymer Informatics: Evaluating Scalability and Robustness of the FS4RVDD Algorithm Using Synthetic Polydisperse Data Sets
Scaffold Hopping with Generative Reinforcement Learning
Discovery of Novel Tubulin Inhibitors via Structure-Based Hierarchical Virtual Screening
Dynamic Coupling between Tom22 Motions and Tom40 Pore Dynamics Modulates Ion Transport in the Mitochondrial TOM Complex
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A 2A Adenosine Receptor
ML-NPI: Predicting Interactions between Noncoding RNA and Protein Based on Meta-Learning in a Large-Scale Dynamic Graph
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
DCGCN: Dual-Channel Graph Convolutional Network-Based Drug-Target Interaction Prediction Method with 3D Molecular Structure
Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design
WhereWulff : A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions
Merck Index-12th Edition on CD-ROM-for the Macintosh
Use of Amino Acid Composition to Predict Ligand-Binding Sites
Strategies for Chemical Reaction Searching in SciFinder
PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool
Concealed Non-Kekul.acte.ean Benzenoids
Conformational Fluctuations in GTP-Bound K-Ras: A Metadynamics Perspective with Harmonic Linear Discriminant Analysis
Chemical Information in 3D Space
Global Mapping of Structures and Properties of Crystal Materials
CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors
Isoperimetric Quotient for Fullerenes and Other Polyhedral Cages
Software review: CHEMBASE
Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method
RNS (replacement-nodal-subtractive) nomenclature and codes of chemical compounds
Exploiting Structure-Activity Relationships in Docking
Learning Vector Quantization for Multiclass Classification: Application to Characterization of Plastics
Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors
FieldChopper, A New Tool for Automatic Model Generation and Virtual Screening Based on Molecular Fields
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program
Robust Mechanical Destruction to the Cell Membrane of Carbon Nitride Polyaniline (C 3 N): A Molecular Dynamics Simulation Study
Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function
PROTHON: A Local Order Parameter-Based Method for Efficient Comparison of Protein Ensembles
Molecular Oxygen Binding in the Mitochondrial Electron Transfer Flavoprotein
A Scalable Approach to Combinatorial Library Design for Drug Discovery
Graph-Based Fragment Searches in Polycyclic Structures
doGlycans -Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS
Reinforced Adversarial Neural Computer for de Novo Molecular Design
Adding Stochastic Negative Examples into Machine Learning Improves Molecular Bioactivity Prediction
Rapid Evaluation of Synthetic and Molecular Complexity for in Silico Chemistry
DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
Discovery of Small Molecule Agonist of Gonadotropin-Releasing Hormone Receptor (GnRH1R)
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set
Alternative Quality Assessment Strategy to Compare Performances of GPCR-Ligand Docking Protocols: The Human Adenosine A 2A Receptor as a Case Study
De Novo Transmembrane Aggregation of Aβ10-40 Peptides in an Anionic Lipid Bilayer
Application of the Random Forest Method in Studies of Local Lymph Node Assay Based Skin Sensitization Data
Kinetic Analysis of Hepatic Metabolism Using Hyperpolarized Dihydroxyacetone
DARC system: notions of defined and generic substructures. Filiation and coding of FREL substructure (SS) classes
Unraveling Energy and Dynamics Determinants to Interpret Protein Functional Plasticity: The Limonene-1, 2-epoxide-hydrolase Case Study
Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure
Electronic Conference on Trends in Organic Chemistry: ECTOC-1/CD. June 12-July 7, 1995. Edited by Henry S. Rzepa, Jonathan M. Goodman, Christopher Leach. The Royal Society of Chemistry: London, 1996, CD-ROM disk
A Screen Set Generation Algorithm
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study
Combinatorics of NMR and ESR spectral simulations
Potent Pan-Raf and Receptor Tyrosine Kinase Inhibitors Based on a Cyclopropyl Formamide Fragment Overcome Resistance
Study of the Action of Flavonoids on Xanthine-Oxidase by Molecular Topology
Target-Specific Drug Design Method Combining Deep Learning and Water Pharmacophore
Computational Methods and Tools in Antimicrobial Peptide Research
Production of Printed Indexes of Chemical Reactions Using Wiswesser Line Notations
SMILES, 3. DEPICT. Graphical depiction of chemical structures
Modeling Aqueous Solubility
Molecular Simulation in Latin America: Coming of Age
Exhaustive Generation of Organic Isomers. 6. Stereoisomers Having Isolated and Spiro Cycles and New Extended N_Tuples
Evolutionary Multiobjective Molecule Optimization in an Implicit Chemical Space
Graph Convolutional Network-Based Screening Strategy for Rapid Identification of SARS-CoV-2 Cell-Entry Inhibitors
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors [J. Chem. Inf. Comput. Sci. 43, 2137-2152 (2003)]
Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening Protocol
Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis
Model Structures of Helicobacter pylori UreD(H) Domains: A Putative Molecular Recognition Platform
3D Matched Pairs: Integrating Ligand- and Structure-Based Knowledge for Ligand Design and Receptor Annotation
Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening, Structure-Activity Relationships, Hydration Site Thermodynamics, and Reactivity Analysis
How Does a Generative Large Language Model Perform on Domain-Specific Information Extraction?─A Comparison between GPT-4 and a Rule-Based Method on Band Gap Extraction
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
MMGBSA As a Tool To Understand the Binding Affinities of Filamin-Peptide Interactions
Bias Amplification in Gender, Gender Identity, and Geographical Affiliation
Review of the SciProtein Molecular Modeling Program1
Structural Features and Energetics of the Periplasmic Entrance Opening of the Outer Membrane Channel TolC Revealed by Molecular Dynamics Simulation and Markov State Model Analysis
RNAfcg: RNA Flexibility Prediction Based on Topological Centrality and Global Features
Machine Learning Strategies for Reaction Development: Toward the Low-Data Limit
Graphic Invariants for Fullerenes [J. Chem. Inf. Comput. Sci 35, 396-404 (1995)]
Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations
Drug Side-Effect Prediction Based on the Integration of Chemical and Biological Spaces
Structural Insights into ATP-Sensitive Potassium Channel Mechanics: A Role of Intrinsically Disordered Regions
Enhanced Structural Encoding Algorithm for Database Retrievals of Carbon-13 Nuclear Magnetic Resonance Chemical Shifts
Correction to "Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets"
SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs
Quantitative Structure-Property Relationships for the Prediction of Vapor Pressures of Organic Compounds from Molecular Structures
Binding Affinity Prediction by Pairwise Function Based on Neural Network
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
Binding Interactions of Ergotamine and Dihydroergotamine to 5-Hydroxytryptamine Receptor 1B (5-HT1b) Using Molecular Dynamics Simulations and Dynamic Network Analysis
Data Visualization during the Early Stages of Drug Discovery
Applying Pose Clustering and MD Simulations To Eliminate False Positives in Molecular Docking
FixBox: A General Algorithm to Fix Molecular Systems in Periodic Boxes
The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design
Computer-Assisted Simulation of Chemical Reaction Sequences. Applications to Problems of Structure Elucidation
Reaction Databases and Synthesis Planning-Combined Application and Synergetic Effects
Comprehensive System for Classification and Nomenclature of Organic Reactions
Sharing Chemical Information without Sharing Chemical Structure
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
Evaluations of Molecular Docking Programs for Virtual Screening
AI-Based Protein Structure Prediction in Drug Discovery: Impacts and Challenges
Creating Coarse-Grained Systems with COBY: Toward Higher Accuracy of Complex Biological Systems
Inhibition of Monoamine Oxidase by Pirlindole Analogues: 3D-QSAR and CoMFA Analysis
Evolutionary Probability and Stacked Regressions Enable Data-Driven Protein Engineering with Minimized Experimental Effort
Stochastic Proximity Embedding on Graphics Processing Units: Taking Multidimensional Scaling to a New Scale
Unique numbering and cataloging of molecular structures
Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design
Directed toward the Development of a Unified Structure Theory of Polycyclic Conjugated Hydrocarbons: The Aufbau Principle in Structure/Similarity Studies
Similarity of Protein-RNA Interfaces Based on Motif Analysis
Combinatorial Ligand Design Targeted at Protein Families
Introduction to the Symposium on the Employment of Grammar in Indexing Languages
Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action
Chemical Multiverse and Diversity of Food Chemicals
KBbox: A Toolbox of Computational Methods for Studying the Kinetics of Molecular Binding
Recent Advances and Challenges in Protein Structure Prediction
Atom Environment Kernels on Molecules
AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors
Mechanistic Studies on the Stereoselectivity of FFAR1 Modulators
Predicting Myelosuppression of Drugs from in Silico Models
Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method
Graph Reasoning Method Based on Affinity Identification and Representation Decoupling for Predicting lncRNA-Disease Associations
Book Review of Google Version 2.0 - The Calculating Predator
Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool
Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes
On Highly Discriminating Molecular Topological Index
Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds
Structural and Energetic Features of Base-Base Stacking Contacts in RNA
Prediction of Glycine/NMDA Receptor Antagonist Inhibition from Molecular Structure
Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets
Simple Algorithms for Determining the Molecular Symmetry
Insights to the Binding of a Selective Adenosine A3 Receptor Antagonist Using Molecular Dynamic Simulations, MM-PBSA and MM-GBSA Free Energy Calculations, and Mutagenesis
Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator
The Geometric Structure of Deformed Nanotubes and the Topological Coordinates
On the Choice of Optimal Methodology for Calculation of 13C and 1H NMR Isotropic Chemical Shifts in Cagelike Systems. Case Studies of Adamantane, 2-Adamantanone, and 2, 4-Methano-2, 4-dehydroadamantane
Representation and matching of chemical structures by a Prolog program
Influence of Stereochemistry in a Local Approach for Calculating Protein Conformations
Estimating Error Rates in Bioactivity Databases
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning
Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method
Determining the Validity of a QSAR Model - A Classification Approach
Machine Learning Prediction of Optical Properties of Coumarin Derivatives Using Gaussian-Weighted Graph Convolution and Subgraph Modular Input
Enthalpic Classification of Water Molecules in Target-Ligand Binding
Stereoisomers Are Not Machine Learning's Best Friends
Computer storage and retrieval of generic chemical structures in patents. 10. Assignment and logical bubble-up of ring screens for structurally explicit generics
New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution
Enumeration of Unbranched Catacondensed Polygonal Systems: General Solution for Two Kinds of Polygons
Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization
Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase IIα
Virtual Screening Using Binary Kernel Discrimination: Analysis of Pesticide Data
CSAR Benchmark Exercise 2011-2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series
A Genetic-Function-Approximation-Based QSAR Model for the Affinity of Arylpiperazines toward alpha 1 Adrenoceptors
Stepwise Strategy to Identify Thrombin as a Hydrolytic Substrate for Nattokinase
Scaffold Diversity of Exemplified Medicinal Chemistry Space
Combining GCN Structural Learning with LLM Chemical Knowledge for Enhanced Virtual Screening
Automatic Abstracting Research at Chemical Abstracts Service
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation
Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning
Fuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes
Discovery and Characterization of the Highly Active Fungal Immunomodulatory Protein Fip-vvo82
A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach
Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds
Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity
PSW-Designer: An Open-Source Computational Platform for the Design and Virtual Screening of Photopharmacological Ligands
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set
Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases
Identification of Novel Liver X Receptor Activators by Structure-Based Modeling
Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions
Lockheed Experience in Processing Large-Data Bases for Its Commercial Information Retrieval Service
Agonist-Specific Conformations of the M2 Muscarinic Acetylcholine Receptor Assessed by Molecular Dynamics
Characterizing Ion-Polymer Interactions in Aqueous Environment with Electric Fields
Understanding the Modulatory Role of E2012 on the γ-Secretase-Substrate Interaction
ChemSchematicResolver: A Toolkit to Decode 2D Chemical Diagrams with Labels and R-Groups into Annotated Chemical Named Entities
Inverting Laplace-Kirchhoff Matrices from Their Roots
dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets
MultiSAAl: Sequence-Informed Antibody-Antigen Interaction Prediction Using Multiscale Deep Learning
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure-Property Relationship for Prediction and Validation [ J. Chem. Inf. Comput. Sci . 44 , 187-192 (2004)]
Characterizing RNA Oligomers Using Stochastic Titration Constant-pH Metadynamics Simulations
Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst
High-Accuracy Identification and Structure-Activity Analysis of Antioxidant Peptides via Deep Learning and Quantum Chemistry
Structural Articulation of Biochemical Reactions Using Restrained Geometries and Topology Switching
Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl Cyclase 2 Inhibitor
Implementing the Fisher's Discriminant Ratio in a k -Means Clustering Algorithm for Feature Selection and Data Set Trimming
StackDILI: Enhancing Drug-Induced Liver Injury Prediction through Stacking Strategy with Effective Molecular Representations
Anion Effect on Gas Absorption in Imidazolium-Based Ionic Liquids
Elucidating Allosteric Communications in Proteins with Difference Contact Network Analysis
multiSMD - A Python Toolset for Multidirectional Steered Molecular Dynamics
Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds
Correction to "Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models"
GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein-Ligand Complexes
Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives
ivis Dimensionality Reduction Framework for Biomacromolecular Simulations
Molecular Dynamics Studies on T1 Lipase: Insight into a Double-Flap Mechanism
Can Protein Structure Prediction Methods Capture Alternative Conformations of Membrane Transporters?
Correction to Intrinsic Energy Landscapes of Amino Acid Side-Chains
Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with Application to Bioactive Conformations