<i>De Novo</i> Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization حسب Alberga Domenico (9356272)

"…In the present study, we conceived a novel pair-based multiobjective approach implemented in an adapted SMILES generative algorithm based on recurrent neural networks for the automated <i>de novo</i> design of new molecules whose overall features are optimized by finding the best trade-offs among relevant physicochemical properties (MW, logP, HBA, HBD) and additional similarity-based constraints biasing specific biological targets. …"

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms حسب Yidan Tang (6623693)

"…The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based <i>de novo</i> drug discovery. …"

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start حسب Yifan Wang (380120)

"…In response to these challenges, this work presents a method to fine-tune a genetic algorithm for CAMD. The proposed method builds on the COSMO-CAMD framework that utilizes a genetic algorithm for solving optimization-based molecular design problems and COSMO-RS for predicting physical properties of molecules. …"

Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start حسب Yifan Wang (380120)

"…In response to these challenges, this work presents a method to fine-tune a genetic algorithm for CAMD. The proposed method builds on the COSMO-CAMD framework that utilizes a genetic algorithm for solving optimization-based molecular design problems and COSMO-RS for predicting physical properties of molecules. …"

Acceleration of Inverse Molecular Design by Using Predictive Techniques حسب Jos L. Teunissen (1911856)

"…This study addresses one of the most important drawbacks inherently related to molecular searches in chemical compound space by greedy algorithms such as Best First Search and Genetic Algorithm, i.e., the large computational cost required to optimize one or more quantum-chemical properties. …"

Data_Sheet_1_A real-time driver fatigue identification method based on GA-GRNN.ZIP حسب Xiaoyuan Wang (492534)

"…In this paper, a non-invasive and low-cost method of fatigue driving state identification based on genetic algorithm optimization of generalized regression neural network model is proposed. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology حسب Pieter B. Burger (4172578)

"…In the realm of medicinal chemistry, the primary objective is to swiftly optimize a multitude of chemical properties of a set of compounds to yield a clinical candidate poised for clinical trials. …"

Presentation_1_Calibrating Seed-Based Heuristics to Map Short Reads With Sesame.zip حسب Guillaume J. Filion (9027317)

Cheminformatics-Guided Cell-Free Exploration of Peptide Natural Products حسب Jarrett M. Pelton (18143785)

"…To assess the peptide NP space that is directly accessible to current cell-free technologies, we developed a peptide parsing algorithm that breaks down peptide NPs into building blocks based on ribosomal translation logic. …"

Supporting data for "clinical-oriented surgical planning based on finite element method and automate-generated surgical templates assisting the spinal surgery" حسب Tianchi Wu (11062323)

"…Remaining algorithm needed was reimplemented from open-source libraries.…"

hIPPYlib: An Extensible Software Framework for Large-scale Inverse Problems حسب Olalekan A. Babaniyi (767286)

"…The key property of the algorithms implemented in hIPPYlib is that the solution is computed at a cost, measured in forward PDE solves, that is independent of the parameter dimension. …"

R‑BIND: An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes حسب Brittany S. Morgan (7554242)

"…These tools and resources can be used to design small molecule libraries, optimize lead ligands, or select targets, probes, assays, and control experiments. …"

R‑BIND: An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes حسب Brittany S. Morgan (7554242)

"…These tools and resources can be used to design small molecule libraries, optimize lead ligands, or select targets, probes, assays, and control experiments. …"

R‑BIND: An Interactive Database for Exploring and Developing RNA-Targeted Chemical Probes حسب Brittany S. Morgan (7554242)

"…These tools and resources can be used to design small molecule libraries, optimize lead ligands, or select targets, probes, assays, and control experiments. …"